GENERAL INFO

Title: 000011472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -362.314915176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5860 0.0007 2.1447 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4212 -40.1484 -50.8342 -0.0002 -3.4804 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -362.314916865 Eh
Zero-point correction 0.118020 Eh
Thermal correction to Energy 0.124372 Eh
Thermal correction to Enthalpy 0.125316 Eh
Thermal correction to Gibbs Free Energy 0.087425 Eh
Sum of electronic and zero-point Energies -362.196896 Eh
Sum of electronic and thermal Energies -362.190545 Eh
Sum of electronic and thermal Enthalpies -362.189601 Eh
Sum of electronic and thermal Free Energies -362.227492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6026 0.0007 2.1167 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3868 -40.1484 -50.8932 -0.0001 -3.1261 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License