GENERAL INFO

Title: 000255447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2
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: -743.077013327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4209 -0.0403 -0.3664 0.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6072 -101.9989 -98.0407 -2.2116 -8.3466 0.7247

JOB |

Energies

Energy Value Units
SCF Done: -743.077013226 Eh
Zero-point correction 0.190988 Eh
Thermal correction to Energy 0.203767 Eh
Thermal correction to Enthalpy 0.204712 Eh
Thermal correction to Gibbs Free Energy 0.150140 Eh
Sum of electronic and zero-point Energies -742.886025 Eh
Sum of electronic and thermal Energies -742.873246 Eh
Sum of electronic and thermal Enthalpies -742.872302 Eh
Sum of electronic and thermal Free Energies -742.926873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 0.3197 0.0049 0.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0468 -99.4214 -102.1531 -4.8800 -0.0048 0.0201

Report data Creative Commons License
This HTML file Creative Commons License