GENERAL INFO

Title: /Me/triplet IM9_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216949
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: -2324.43376442 Eh

Spin

S^2

S**2 before annihilation = 2.2115

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0792 -2.3325 1.6719 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4218 -149.6576 -136.6826 -11.0152 -1.3232 -1.8251

JOB |

Energies

Energy Value Units
SCF Done: -2324.43376442 Eh
Zero-point correction 0.386207 Eh
Thermal correction to Energy 0.412224 Eh
Thermal correction to Enthalpy 0.413168 Eh
Thermal correction to Gibbs Free Energy 0.328572 Eh
Sum of electronic and zero-point Energies -2324.047558 Eh
Sum of electronic and thermal Energies -2324.021540 Eh
Sum of electronic and thermal Enthalpies -2324.020596 Eh
Sum of electronic and thermal Free Energies -2324.105192 Eh

Spin

S^2

S**2 before annihilation = 2.2115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0792 -2.3325 1.6719 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4218 -149.6576 -136.6826 -11.0152 -1.3232 -1.8251

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