GENERAL INFO

Title: 000140101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -743.116385801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4334 0.5737 -1.6152 6.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1567 -99.7670 -90.6568 2.1643 -2.7835 -4.9662

JOB |

Energies

Energy Value Units
SCF Done: -743.116349047 Eh
Zero-point correction 0.189768 Eh
Thermal correction to Energy 0.203707 Eh
Thermal correction to Enthalpy 0.204651 Eh
Thermal correction to Gibbs Free Energy 0.146637 Eh
Sum of electronic and zero-point Energies -742.926581 Eh
Sum of electronic and thermal Energies -742.912642 Eh
Sum of electronic and thermal Enthalpies -742.911698 Eh
Sum of electronic and thermal Free Energies -742.969712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3797 1.9047 -0.0229 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2992 -88.1951 -101.9169 -2.5993 0.1390 0.1774

Report data Creative Commons License
This HTML file Creative Commons License