GENERAL INFO

Title: 000267754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.373237338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 0.0013 -0.1997 1.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5347 -70.2663 -70.3019 -0.0048 3.0467 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -572.373237481 Eh
Zero-point correction 0.213745 Eh
Thermal correction to Energy 0.226749 Eh
Thermal correction to Enthalpy 0.227693 Eh
Thermal correction to Gibbs Free Energy 0.175004 Eh
Sum of electronic and zero-point Energies -572.159492 Eh
Sum of electronic and thermal Energies -572.146488 Eh
Sum of electronic and thermal Enthalpies -572.145544 Eh
Sum of electronic and thermal Free Energies -572.198234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2057 0.0001 -0.1973 1.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5583 -70.2663 -70.3130 -0.0001 -3.0435 -0.0004

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