GENERAL INFO

Title: 000251806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154742
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: -670.597521360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0872 -0.0649 0.4595 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8181 -100.5593 -87.1334 2.2231 1.2887 4.9150

JOB |

Energies

Energy Value Units
SCF Done: -670.597489327 Eh
Zero-point correction 0.245328 Eh
Thermal correction to Energy 0.259972 Eh
Thermal correction to Enthalpy 0.260916 Eh
Thermal correction to Gibbs Free Energy 0.201973 Eh
Sum of electronic and zero-point Energies -670.352161 Eh
Sum of electronic and thermal Energies -670.337517 Eh
Sum of electronic and thermal Enthalpies -670.336573 Eh
Sum of electronic and thermal Free Energies -670.395517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1075 0.0338 0.3581 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7794 -102.1886 -85.5338 -1.1164 2.1330 -1.1147

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