GENERAL INFO

Title: 000025738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -573.614605798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 3.8217 -0.0490 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1391 -66.7068 -78.0938 -4.1170 -1.3156 -1.1043

JOB |

Energies

Energy Value Units
SCF Done: -573.614592215 Eh
Zero-point correction 0.236240 Eh
Thermal correction to Energy 0.250975 Eh
Thermal correction to Enthalpy 0.251919 Eh
Thermal correction to Gibbs Free Energy 0.191865 Eh
Sum of electronic and zero-point Energies -573.378352 Eh
Sum of electronic and thermal Energies -573.363617 Eh
Sum of electronic and thermal Enthalpies -573.362673 Eh
Sum of electronic and thermal Free Energies -573.422727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6417 3.5956 -0.4689 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2222 -66.7063 -77.5681 -5.1609 0.6850 -2.9830

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