GENERAL INFO

Title: /substituent_effect TS3C4_OMe(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H30Cl2Cu2N2O9Ru
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 1

JOB |

Energies

Energy Value Units
SCF Done: -6239.36755599 Eh

Energy Value Units
HF -6239.367556 Eh

Spin

S^2

S**2 before annihilation = 1.0238

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3175 7.6665 2.6671 14.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.2577 -245.6282 -316.8345 6.3990 -1.7911 -34.2036

JOB |

Energies

Energy Value Units
SCF Done: -6239.38302181 Eh

Spin

S^2

S**2 before annihilation = 1.0233

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8049 7.6568 2.0425 13.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3845 -244.0751 -319.1200 12.4641 -3.6617 -34.0875

JOB |

Energies

Energy Value Units
SCF Done: -6239.38302181 Eh
Zero-point correction 0.564174 Eh
Thermal correction to Energy 0.611809 Eh
Thermal correction to Enthalpy 0.612753 Eh
Thermal correction to Gibbs Free Energy 0.480509 Eh
Sum of electronic and zero-point Energies -6238.818847 Eh
Sum of electronic and thermal Energies -6238.771213 Eh
Sum of electronic and thermal Enthalpies -6238.770269 Eh
Sum of electronic and thermal Free Energies -6238.902513 Eh

Spin

S^2

S**2 before annihilation = 1.0233

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8049 7.6568 2.0425 13.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3845 -244.0751 -319.1200 12.4641 -3.6617 -34.0875

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