GENERAL INFO

Title: /substituent_effect TS3C4_diOMe(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278961
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C31H32Cl2Cu2N2O10Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -6353.69696640 Eh

Spin

S^2

S**2 before annihilation = 2.0218

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9061 7.7308 4.8992 12.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8612 -274.6406 -332.0835 2.0405 6.6093 -26.8270

JOB |

Energies

Energy Value Units
SCF Done: -6353.69696640 Eh
Zero-point correction 0.597024 Eh
Thermal correction to Energy 0.647245 Eh
Thermal correction to Enthalpy 0.648189 Eh
Thermal correction to Gibbs Free Energy 0.510318 Eh
Sum of electronic and zero-point Energies -6353.099943 Eh
Sum of electronic and thermal Energies -6353.049722 Eh
Sum of electronic and thermal Enthalpies -6353.048777 Eh
Sum of electronic and thermal Free Energies -6353.186648 Eh

Spin

S^2

S**2 before annihilation = 2.0218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9061 7.7309 4.8993 12.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8611 -274.6406 -332.0835 2.0405 6.6094 -26.8270

JOB |

Energies

Energy Value Units
SCF Done: -6353.69699107 Eh

Spin

S^2

S**2 before annihilation = 2.0218

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0978 7.8509 5.0014 12.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4942 -275.4401 -330.4000 3.5379 6.9429 -26.5475

JOB |

Energies

Energy Value Units
SCF Done: -6353.69699107 Eh
Zero-point correction 0.597052 Eh
Thermal correction to Energy 0.647324 Eh
Thermal correction to Enthalpy 0.648268 Eh
Thermal correction to Gibbs Free Energy 0.509698 Eh
Sum of electronic and zero-point Energies -6353.099939 Eh
Sum of electronic and thermal Energies -6353.049667 Eh
Sum of electronic and thermal Enthalpies -6353.048723 Eh
Sum of electronic and thermal Free Energies -6353.187293 Eh

Spin

S^2

S**2 before annihilation = 2.0218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0978 7.8509 5.0014 12.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4942 -275.4401 -330.4000 3.5379 6.9429 -26.5475

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