GENERAL INFO

Title: 000038704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -574.790028233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7932 -4.5885 0.4825 4.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4712 -91.2205 -72.6261 4.7893 1.5354 1.4353

JOB |

Energies

Energy Value Units
SCF Done: -574.789973870 Eh
Zero-point correction 0.258685 Eh
Thermal correction to Energy 0.273925 Eh
Thermal correction to Enthalpy 0.274869 Eh
Thermal correction to Gibbs Free Energy 0.214872 Eh
Sum of electronic and zero-point Energies -574.531289 Eh
Sum of electronic and thermal Energies -574.516049 Eh
Sum of electronic and thermal Enthalpies -574.515105 Eh
Sum of electronic and thermal Free Energies -574.575102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 -4.4904 1.3038 4.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7404 -89.6401 -73.6279 7.8012 -1.2250 3.7624

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