GENERAL INFO

Title: 000134604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.077063197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7447 0.8757 0.3013 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8579 -47.6096 -59.2662 -1.0232 1.6091 -3.7645

JOB |

Energies

Energy Value Units
SCF Done: -441.077069284 Eh
Zero-point correction 0.187975 Eh
Thermal correction to Energy 0.199201 Eh
Thermal correction to Enthalpy 0.200146 Eh
Thermal correction to Gibbs Free Energy 0.150487 Eh
Sum of electronic and zero-point Energies -440.889095 Eh
Sum of electronic and thermal Energies -440.877868 Eh
Sum of electronic and thermal Enthalpies -440.876924 Eh
Sum of electronic and thermal Free Energies -440.926583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7176 0.9274 0.3017 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9438 -47.5041 -59.3237 -0.6146 1.4934 -3.7184

Report data Creative Commons License
This HTML file Creative Commons License