GENERAL INFO

Title: 000245580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O
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: -381.942077782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9996 -3.7975 0.1064 3.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1491 -52.8511 -51.5907 -10.9894 -1.7615 -3.8697

JOB |

Energies

Energy Value Units
SCF Done: -381.942073893 Eh
Zero-point correction 0.172343 Eh
Thermal correction to Energy 0.182361 Eh
Thermal correction to Enthalpy 0.183305 Eh
Thermal correction to Gibbs Free Energy 0.135703 Eh
Sum of electronic and zero-point Energies -381.769731 Eh
Sum of electronic and thermal Energies -381.759713 Eh
Sum of electronic and thermal Enthalpies -381.758769 Eh
Sum of electronic and thermal Free Energies -381.806371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6372 -3.5644 0.2161 3.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8637 -48.2031 -51.7899 11.5589 -3.5750 1.7125

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