GENERAL INFO

Title: 000095195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -649.818688704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5853 1.1137 0.4803 3.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0600 -89.0275 -85.1277 8.0605 4.4202 -4.8847

JOB |

Energies

Energy Value Units
SCF Done: -649.818709433 Eh
Zero-point correction 0.255073 Eh
Thermal correction to Energy 0.267984 Eh
Thermal correction to Enthalpy 0.268928 Eh
Thermal correction to Gibbs Free Energy 0.216276 Eh
Sum of electronic and zero-point Energies -649.563636 Eh
Sum of electronic and thermal Energies -649.550726 Eh
Sum of electronic and thermal Enthalpies -649.549782 Eh
Sum of electronic and thermal Free Energies -649.602433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5972 -1.0694 -0.4925 3.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4621 -89.1293 -85.2000 -7.9817 -4.3919 -4.9589

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