GENERAL INFO

Title: /substituent_effect TS3C4_CF3(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H27Cl2Cu2F3N2O8Ru
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -6461.54629083 Eh

Spin

S^2

S**2 before annihilation = 2.0241

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4368 8.8060 5.3796 15.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0710 -277.6636 -324.9160 2.9984 -2.0809 -26.7703

JOB |

Energies

Energy Value Units
SCF Done: -6461.54629083 Eh
Zero-point correction 0.536279 Eh
Thermal correction to Energy 0.584977 Eh
Thermal correction to Enthalpy 0.585921 Eh
Thermal correction to Gibbs Free Energy 0.449667 Eh
Sum of electronic and zero-point Energies -6461.010012 Eh
Sum of electronic and thermal Energies -6460.961314 Eh
Sum of electronic and thermal Enthalpies -6460.960370 Eh
Sum of electronic and thermal Free Energies -6461.096624 Eh

Spin

S^2

S**2 before annihilation = 2.0241

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4368 8.8060 5.3796 15.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0709 -277.6636 -324.9160 2.9984 -2.0808 -26.7704

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