GENERAL INFO

Title: TS1_prime_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248748
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] (optimized)

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: -3360.95107935 Eh

Spin

S^2

S**2 before annihilation = 2.5649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8830 9.2408 -7.7385 13.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9495 -240.0113 -261.8410 2.2561 -7.6831 1.4500

JOB |

Energies

Energy Value Units
SCF Done: -3360.95107935 Eh
Zero-point correction 0.761573 Eh
Thermal correction to Energy 0.809196 Eh
Thermal correction to Enthalpy 0.810140 Eh
Thermal correction to Gibbs Free Energy 0.683127 Eh
Sum of electronic and zero-point Energies -3360.189506 Eh
Sum of electronic and thermal Energies -3360.141883 Eh
Sum of electronic and thermal Enthalpies -3360.140939 Eh
Sum of electronic and thermal Free Energies -3360.267952 Eh

Spin

S^2

S**2 before annihilation = 2.5649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8830 9.2408 -7.7385 13.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9496 -240.0113 -261.8410 2.2561 -7.6831 1.4500

JOB |

Energies

Energy Value Units
SCF Done: -3360.95067765 Eh

Spin

S^2

S**2 before annihilation = 2.5593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9370 8.4771 -7.9480 14.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9136 -239.7526 -262.5008 3.9644 -6.7063 1.9930

JOB |

Energies

Energy Value Units
SCF Done: -3360.95067765 Eh
Zero-point correction 0.761356 Eh
Thermal correction to Energy 0.809076 Eh
Thermal correction to Enthalpy 0.810020 Eh
Thermal correction to Gibbs Free Energy 0.682336 Eh
Sum of electronic and zero-point Energies -3360.189321 Eh
Sum of electronic and thermal Energies -3360.141602 Eh
Sum of electronic and thermal Enthalpies -3360.140658 Eh
Sum of electronic and thermal Free Energies -3360.268341 Eh

Spin

S^2

S**2 before annihilation = 2.5593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9370 8.4771 -7.9480 14.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9136 -239.7526 -262.5008 3.9644 -6.7063 1.9930

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