GENERAL INFO

Title: 000009414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6085
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: -727.082231356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 -1.8770 -0.0142 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3295 -94.7997 -97.7880 -8.2814 1.4453 1.0856

JOB |

Energies

Energy Value Units
SCF Done: -727.082229241 Eh
Zero-point correction 0.281284 Eh
Thermal correction to Energy 0.299699 Eh
Thermal correction to Enthalpy 0.300643 Eh
Thermal correction to Gibbs Free Energy 0.233518 Eh
Sum of electronic and zero-point Energies -726.800946 Eh
Sum of electronic and thermal Energies -726.782530 Eh
Sum of electronic and thermal Enthalpies -726.781586 Eh
Sum of electronic and thermal Free Energies -726.848711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 1.8862 -0.0517 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5844 -93.3987 -97.9076 9.9947 -1.3268 0.8648

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