GENERAL INFO

Title: 000139895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.508645558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -0.0384 -0.8870 0.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3063 -85.1129 -71.1119 17.0482 1.8468 -2.9643

JOB |

Energies

Energy Value Units
SCF Done: -572.508578583 Eh
Zero-point correction 0.217569 Eh
Thermal correction to Energy 0.230399 Eh
Thermal correction to Enthalpy 0.231344 Eh
Thermal correction to Gibbs Free Energy 0.177817 Eh
Sum of electronic and zero-point Energies -572.291010 Eh
Sum of electronic and thermal Energies -572.278179 Eh
Sum of electronic and thermal Enthalpies -572.277235 Eh
Sum of electronic and thermal Free Energies -572.330761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 0.1102 -0.8780 0.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4110 -87.3802 -70.9608 16.1135 -0.7089 1.7317

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