GENERAL INFO

Title: 000028627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -727.080388422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4437 -3.1042 0.6861 4.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9294 -95.9070 -100.9657 -11.2892 -3.9931 -1.5697

JOB |

Energies

Energy Value Units
SCF Done: -727.080406433 Eh
Zero-point correction 0.283926 Eh
Thermal correction to Energy 0.301173 Eh
Thermal correction to Enthalpy 0.302117 Eh
Thermal correction to Gibbs Free Energy 0.237200 Eh
Sum of electronic and zero-point Energies -726.796480 Eh
Sum of electronic and thermal Energies -726.779234 Eh
Sum of electronic and thermal Enthalpies -726.778290 Eh
Sum of electronic and thermal Free Energies -726.843206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4177 -3.1590 0.5027 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9272 -95.8227 -101.2704 -11.7685 -3.8136 -1.4360

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