GENERAL INFO

Title: 000135884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70079
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: -572.339427136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8204 -2.3105 2.0462 3.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9249 -74.3825 -68.7150 2.9306 3.1254 1.5113

JOB |

Energies

Energy Value Units
SCF Done: -572.339402433 Eh
Zero-point correction 0.213245 Eh
Thermal correction to Energy 0.226510 Eh
Thermal correction to Enthalpy 0.227454 Eh
Thermal correction to Gibbs Free Energy 0.171728 Eh
Sum of electronic and zero-point Energies -572.126157 Eh
Sum of electronic and thermal Energies -572.112892 Eh
Sum of electronic and thermal Enthalpies -572.111948 Eh
Sum of electronic and thermal Free Energies -572.167675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1528 2.1080 1.9397 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2448 -73.6277 -69.1620 4.3029 -2.6837 -1.7977

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