GENERAL INFO

Title: 000017045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1
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: -326.689031651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2783 2.7705 0.0855 4.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1074 -39.9817 -44.5011 4.7887 0.1513 0.1586

JOB |

Energies

Energy Value Units
SCF Done: -326.689019498 Eh
Zero-point correction 0.155362 Eh
Thermal correction to Energy 0.163978 Eh
Thermal correction to Enthalpy 0.164922 Eh
Thermal correction to Gibbs Free Energy 0.123211 Eh
Sum of electronic and zero-point Energies -326.533658 Eh
Sum of electronic and thermal Energies -326.525042 Eh
Sum of electronic and thermal Enthalpies -326.524098 Eh
Sum of electronic and thermal Free Energies -326.565809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2176 2.8420 0.0011 4.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2778 -40.1296 -44.5066 -5.1411 -0.0012 0.0011

Report data Creative Commons License
This HTML file Creative Commons License