GENERAL INFO

Title: 000124216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.253332892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3542 -1.4966 -0.1612 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1892 -69.4847 -87.2252 -4.3710 1.1224 0.8217

JOB |

Energies

Energy Value Units
SCF Done: -594.253264756 Eh
Zero-point correction 0.219838 Eh
Thermal correction to Energy 0.232248 Eh
Thermal correction to Enthalpy 0.233192 Eh
Thermal correction to Gibbs Free Energy 0.181983 Eh
Sum of electronic and zero-point Energies -594.033427 Eh
Sum of electronic and thermal Energies -594.021017 Eh
Sum of electronic and thermal Enthalpies -594.020073 Eh
Sum of electronic and thermal Free Energies -594.071281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 -1.4266 0.3258 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7326 -70.1993 -87.4863 4.3070 0.5520 0.4816

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