GENERAL INFO

Title: 000054064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34997
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: -727.082470675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 -1.7078 2.2716 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1483 -86.3565 -101.6397 -12.7908 -4.9963 -0.2772

JOB |

Energies

Energy Value Units
SCF Done: -727.082406819 Eh
Zero-point correction 0.283715 Eh
Thermal correction to Energy 0.301337 Eh
Thermal correction to Enthalpy 0.302281 Eh
Thermal correction to Gibbs Free Energy 0.235989 Eh
Sum of electronic and zero-point Energies -726.798692 Eh
Sum of electronic and thermal Energies -726.781070 Eh
Sum of electronic and thermal Enthalpies -726.780126 Eh
Sum of electronic and thermal Free Energies -726.846418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 -1.5270 -2.3808 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8912 -87.9008 -102.1785 12.2634 -2.4503 2.8941

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