GENERAL INFO

Title: TS1_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248736
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H45CoNO5
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -3360.95551375 Eh

Spin

S^2

S**2 before annihilation = 2.5533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8427 -12.6830 4.5322 15.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9268 -247.6299 -249.0045 -4.0234 3.7901 -7.1907

JOB |

Energies

Energy Value Units
SCF Done: -3360.95551375 Eh
Zero-point correction 0.762534 Eh
Thermal correction to Energy 0.809930 Eh
Thermal correction to Enthalpy 0.810874 Eh
Thermal correction to Gibbs Free Energy 0.683686 Eh
Sum of electronic and zero-point Energies -3360.192980 Eh
Sum of electronic and thermal Energies -3360.145584 Eh
Sum of electronic and thermal Enthalpies -3360.144640 Eh
Sum of electronic and thermal Free Energies -3360.271828 Eh

Spin

S^2

S**2 before annihilation = 2.5533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8427 -12.6830 4.5322 15.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9268 -247.6299 -249.0045 -4.0234 3.7901 -7.1907

JOB |

Energies

Energy Value Units
SCF Done: -3360.95501805 Eh

Spin

S^2

S**2 before annihilation = 2.5528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5959 -12.3628 5.3084 15.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9236 -247.2389 -248.5508 -4.4959 2.1581 -7.1881

JOB |

Energies

Energy Value Units
SCF Done: -3360.95501805 Eh
Zero-point correction 0.762041 Eh
Thermal correction to Energy 0.809555 Eh
Thermal correction to Enthalpy 0.810499 Eh
Thermal correction to Gibbs Free Energy 0.683251 Eh
Sum of electronic and zero-point Energies -3360.192977 Eh
Sum of electronic and thermal Energies -3360.145463 Eh
Sum of electronic and thermal Enthalpies -3360.144519 Eh
Sum of electronic and thermal Free Energies -3360.271767 Eh

Spin

S^2

S**2 before annihilation = 2.5528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5959 -12.3628 5.3084 15.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9236 -247.2389 -248.5508 -4.4959 2.1581 -7.1881

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