GENERAL INFO

Title: 000278959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.724171036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 4.1397 -4.0022 5.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0061 -90.0192 -97.4704 3.4269 -2.2180 5.9856

JOB |

Energies

Energy Value Units
SCF Done: -671.724126716 Eh
Zero-point correction 0.261039 Eh
Thermal correction to Energy 0.278532 Eh
Thermal correction to Enthalpy 0.279476 Eh
Thermal correction to Gibbs Free Energy 0.215050 Eh
Sum of electronic and zero-point Energies -671.463087 Eh
Sum of electronic and thermal Energies -671.445595 Eh
Sum of electronic and thermal Enthalpies -671.444651 Eh
Sum of electronic and thermal Free Energies -671.509076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 3.8011 -4.5887 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8134 -90.9494 -99.6953 0.3960 0.6946 6.3608

Report data Creative Commons License
This HTML file Creative Commons License