GENERAL INFO

Title: 000006917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -363.535629115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 4.2390 -0.2411 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7184 -52.4888 -48.8774 -3.9711 0.2776 -0.1892

JOB |

Energies

Energy Value Units
SCF Done: -363.535621511 Eh
Zero-point correction 0.141221 Eh
Thermal correction to Energy 0.148781 Eh
Thermal correction to Enthalpy 0.149725 Eh
Thermal correction to Gibbs Free Energy 0.109354 Eh
Sum of electronic and zero-point Energies -363.394400 Eh
Sum of electronic and thermal Energies -363.386840 Eh
Sum of electronic and thermal Enthalpies -363.385896 Eh
Sum of electronic and thermal Free Energies -363.426267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 -4.1999 0.2547 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1626 -53.5115 -48.8731 3.3156 -0.3241 -0.1617

Report data Creative Commons License
This HTML file Creative Commons License