GENERAL INFO

Title: /Me/singlet substrate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.738799773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5220 1.3349 0.2059 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7460 -67.7772 -67.3148 7.8113 -0.3277 0.9941

JOB |

Energies

Energy Value Units
SCF Done: -553.738799773 Eh
Zero-point correction 0.186763 Eh
Thermal correction to Energy 0.198651 Eh
Thermal correction to Enthalpy 0.199596 Eh
Thermal correction to Gibbs Free Energy 0.147406 Eh
Sum of electronic and zero-point Energies -553.552037 Eh
Sum of electronic and thermal Energies -553.540148 Eh
Sum of electronic and thermal Enthalpies -553.539204 Eh
Sum of electronic and thermal Free Energies -553.591393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5220 1.3349 0.2059 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7460 -67.7772 -67.3148 7.8113 -0.3277 0.9941

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