GENERAL INFO

Title: 000010758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -438.410339734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3975 0.5338 -2.2593 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7258 -58.3455 -58.8286 7.5544 -10.3381 6.7184

JOB |

Energies

Energy Value Units
SCF Done: -438.410336567 Eh
Zero-point correction 0.128086 Eh
Thermal correction to Energy 0.137035 Eh
Thermal correction to Enthalpy 0.137979 Eh
Thermal correction to Gibbs Free Energy 0.092514 Eh
Sum of electronic and zero-point Energies -438.282250 Eh
Sum of electronic and thermal Energies -438.273302 Eh
Sum of electronic and thermal Enthalpies -438.272357 Eh
Sum of electronic and thermal Free Energies -438.317823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2750 0.3850 -2.3601 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1487 -57.7162 -61.2332 6.1682 -10.3914 7.4233

Report data Creative Commons License
This HTML file Creative Commons License