GENERAL INFO

Title: 000234753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.523566840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4103 1.9070 -2.2627 3.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1175 -82.6325 -72.2153 5.9390 3.0519 -8.7929

JOB |

Energies

Energy Value Units
SCF Done: -572.523565268 Eh
Zero-point correction 0.217175 Eh
Thermal correction to Energy 0.230222 Eh
Thermal correction to Enthalpy 0.231167 Eh
Thermal correction to Gibbs Free Energy 0.177845 Eh
Sum of electronic and zero-point Energies -572.306391 Eh
Sum of electronic and thermal Energies -572.293343 Eh
Sum of electronic and thermal Enthalpies -572.292399 Eh
Sum of electronic and thermal Free Energies -572.345720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 -2.0166 -2.1912 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9951 -82.1630 -73.0551 5.7301 -3.0034 9.1263

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