GENERAL INFO

Title: 000056141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -535.584017289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 0.5256 -1.0579 1.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3120 -68.1559 -70.6272 -2.6807 -0.4523 4.1038

JOB |

Energies

Energy Value Units
SCF Done: -535.584022848 Eh
Zero-point correction 0.231398 Eh
Thermal correction to Energy 0.245345 Eh
Thermal correction to Enthalpy 0.246289 Eh
Thermal correction to Gibbs Free Energy 0.189020 Eh
Sum of electronic and zero-point Energies -535.352624 Eh
Sum of electronic and thermal Energies -535.338678 Eh
Sum of electronic and thermal Enthalpies -535.337734 Eh
Sum of electronic and thermal Free Energies -535.395003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 0.4344 -1.1019 1.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2515 -67.5381 -71.3522 -2.5116 -0.5327 3.8862

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