GENERAL INFO

Title: 000013423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -610.578544568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4558 -2.6439 0.0021 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0448 -76.4949 -75.7719 5.7690 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -610.578586563 Eh
Zero-point correction 0.226175 Eh
Thermal correction to Energy 0.238181 Eh
Thermal correction to Enthalpy 0.239125 Eh
Thermal correction to Gibbs Free Energy 0.188656 Eh
Sum of electronic and zero-point Energies -610.352411 Eh
Sum of electronic and thermal Energies -610.340406 Eh
Sum of electronic and thermal Enthalpies -610.339462 Eh
Sum of electronic and thermal Free Energies -610.389931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 -2.7174 -0.0001 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6595 -76.3844 -75.7717 -5.0567 0.0001 -0.0014

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