GENERAL INFO

Title: 000243297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147816
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: -572.515466503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3345 -3.6100 0.9935 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5012 -75.1239 -71.3348 -2.1731 -2.6084 -2.6522

JOB |

Energies

Energy Value Units
SCF Done: -572.515482117 Eh
Zero-point correction 0.219160 Eh
Thermal correction to Energy 0.231640 Eh
Thermal correction to Enthalpy 0.232584 Eh
Thermal correction to Gibbs Free Energy 0.179411 Eh
Sum of electronic and zero-point Energies -572.296323 Eh
Sum of electronic and thermal Energies -572.283842 Eh
Sum of electronic and thermal Enthalpies -572.282898 Eh
Sum of electronic and thermal Free Energies -572.336071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3289 -3.6512 0.8516 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1754 -75.0251 -71.7499 -1.4708 -3.0901 -2.8885

Report data Creative Commons License
This HTML file Creative Commons License