GENERAL INFO

Title: 000239252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -670.615396988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8966 2.0849 -0.6511 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5416 -85.7189 -93.6889 -3.6579 1.1345 -1.7633

JOB |

Energies

Energy Value Units
SCF Done: -670.615389511 Eh
Zero-point correction 0.244562 Eh
Thermal correction to Energy 0.259923 Eh
Thermal correction to Enthalpy 0.260867 Eh
Thermal correction to Gibbs Free Energy 0.201012 Eh
Sum of electronic and zero-point Energies -670.370828 Eh
Sum of electronic and thermal Energies -670.355467 Eh
Sum of electronic and thermal Enthalpies -670.354523 Eh
Sum of electronic and thermal Free Energies -670.414378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9106 -2.1586 0.2959 2.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8433 -85.3278 -94.0417 3.3605 -0.1186 -0.4057

Report data Creative Commons License
This HTML file Creative Commons License