GENERAL INFO

Title: 000202712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121141
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: -573.699357129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -4.6889 -4.2843 7.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0346 -69.8680 -76.3943 -13.1691 -6.7158 -1.4293

JOB |

Energies

Energy Value Units
SCF Done: -573.699353262 Eh
Zero-point correction 0.237313 Eh
Thermal correction to Energy 0.252070 Eh
Thermal correction to Enthalpy 0.253014 Eh
Thermal correction to Gibbs Free Energy 0.195051 Eh
Sum of electronic and zero-point Energies -573.462040 Eh
Sum of electronic and thermal Energies -573.447283 Eh
Sum of electronic and thermal Enthalpies -573.446339 Eh
Sum of electronic and thermal Free Energies -573.504302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1612 4.7779 4.1446 7.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9868 -68.6829 -77.5559 13.2279 6.6106 -2.4418

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