GENERAL INFO

Title: 000240835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.521216208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 -0.2740 3.7642 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1779 -79.1513 -78.2822 28.2352 1.9509 -0.2042

JOB |

Energies

Energy Value Units
SCF Done: -610.521232511 Eh
Zero-point correction 0.223698 Eh
Thermal correction to Energy 0.236851 Eh
Thermal correction to Enthalpy 0.237795 Eh
Thermal correction to Gibbs Free Energy 0.181649 Eh
Sum of electronic and zero-point Energies -610.297535 Eh
Sum of electronic and thermal Energies -610.284381 Eh
Sum of electronic and thermal Enthalpies -610.283437 Eh
Sum of electronic and thermal Free Energies -610.339583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 0.0041 3.7743 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0499 -79.3029 -78.7131 28.2665 -0.0168 0.0048

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