GENERAL INFO

Title: 000203308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2
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: -556.475329252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8993 0.0061 -1.0589 4.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9577 -88.0522 -70.9501 -0.6942 0.1441 -4.4918

JOB |

Energies

Energy Value Units
SCF Done: -556.475342370 Eh
Zero-point correction 0.229406 Eh
Thermal correction to Energy 0.241918 Eh
Thermal correction to Enthalpy 0.242862 Eh
Thermal correction to Gibbs Free Energy 0.191226 Eh
Sum of electronic and zero-point Energies -556.245936 Eh
Sum of electronic and thermal Energies -556.233424 Eh
Sum of electronic and thermal Enthalpies -556.232480 Eh
Sum of electronic and thermal Free Energies -556.284117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9114 -0.0231 -1.0128 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7446 -87.6452 -71.2997 -0.7496 -0.0006 -5.1812

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