GENERAL INFO

Title: 000232251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O
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: -538.924431379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7767 0.0259 2.7486 2.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0794 -74.1653 -73.6952 6.1857 -5.3145 -0.8045

JOB |

Energies

Energy Value Units
SCF Done: -538.924462727 Eh
Zero-point correction 0.286203 Eh
Thermal correction to Energy 0.300303 Eh
Thermal correction to Enthalpy 0.301247 Eh
Thermal correction to Gibbs Free Energy 0.244148 Eh
Sum of electronic and zero-point Energies -538.638260 Eh
Sum of electronic and thermal Energies -538.624160 Eh
Sum of electronic and thermal Enthalpies -538.623216 Eh
Sum of electronic and thermal Free Energies -538.680314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 0.0494 2.7394 2.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2431 -73.9698 -73.7717 6.0558 4.7242 0.9739

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