GENERAL INFO

Title: /Me/triplet IM4_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H24CoNO2
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2324.35191923 Eh

Spin

S^2

S**2 before annihilation = 2.0877

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 -6.1794 0.8058 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4215 -137.1514 -138.5217 -8.2424 3.4308 1.0725

JOB |

Energies

Energy Value Units
SCF Done: -2324.35191923 Eh
Zero-point correction 0.386738 Eh
Thermal correction to Energy 0.412525 Eh
Thermal correction to Enthalpy 0.413470 Eh
Thermal correction to Gibbs Free Energy 0.330919 Eh
Sum of electronic and zero-point Energies -2323.965181 Eh
Sum of electronic and thermal Energies -2323.939394 Eh
Sum of electronic and thermal Enthalpies -2323.938450 Eh
Sum of electronic and thermal Free Energies -2324.021001 Eh

Spin

S^2

S**2 before annihilation = 2.0877

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 -6.1794 0.8058 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4215 -137.1514 -138.5217 -8.2424 3.4308 1.0725

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