GENERAL INFO

Title: /Me/singlet IM6_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
Calculation type: Geometry optimization Minimum
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: -2761.69204280 Eh

Spin

S^2

S**2 before annihilation = 0.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4386 7.9617 -2.6837 11.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9913 -190.4139 -184.8497 -3.4071 5.6445 5.9520

JOB |

Energies

Energy Value Units
SCF Done: -2761.69204280 Eh
Zero-point correction 0.516868 Eh
Thermal correction to Energy 0.551172 Eh
Thermal correction to Enthalpy 0.552116 Eh
Thermal correction to Gibbs Free Energy 0.451554 Eh
Sum of electronic and zero-point Energies -2761.175175 Eh
Sum of electronic and thermal Energies -2761.140871 Eh
Sum of electronic and thermal Enthalpies -2761.139927 Eh
Sum of electronic and thermal Free Energies -2761.240489 Eh

Spin

S^2

S**2 before annihilation = 0.7734

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4386 7.9617 -2.6837 11.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9913 -190.4139 -184.8497 -3.4071 5.6445 5.9520

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