GENERAL INFO

Title: 000108944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85659
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: -610.552041202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9810 0.4643 0.0276 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6890 -85.8933 -78.4251 2.3003 1.7132 -1.0773

JOB |

Energies

Energy Value Units
SCF Done: -610.552048570 Eh
Zero-point correction 0.224860 Eh
Thermal correction to Energy 0.237245 Eh
Thermal correction to Enthalpy 0.238189 Eh
Thermal correction to Gibbs Free Energy 0.186177 Eh
Sum of electronic and zero-point Energies -610.327188 Eh
Sum of electronic and thermal Energies -610.314804 Eh
Sum of electronic and thermal Enthalpies -610.313860 Eh
Sum of electronic and thermal Free Energies -610.365871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9794 -0.4715 -0.1191 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0733 -86.0604 -78.1867 2.5272 -1.9569 0.2183

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