GENERAL INFO

Title: 000294174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2
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: -400.547825437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5604 -2.7175 -0.8532 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7016 -47.2052 -49.8357 4.8792 -3.2098 2.6871

JOB |

Energies

Energy Value Units
SCF Done: -400.547821184 Eh
Zero-point correction 0.135179 Eh
Thermal correction to Energy 0.144916 Eh
Thermal correction to Enthalpy 0.145860 Eh
Thermal correction to Gibbs Free Energy 0.100291 Eh
Sum of electronic and zero-point Energies -400.412642 Eh
Sum of electronic and thermal Energies -400.402905 Eh
Sum of electronic and thermal Enthalpies -400.401961 Eh
Sum of electronic and thermal Free Energies -400.447530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 -2.6543 0.6595 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2571 -46.7505 -50.3190 -5.1074 -3.0165 -2.5118

Report data Creative Commons License
This HTML file Creative Commons License