GENERAL INFO

Title: 000098002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.350329132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0502 1.2134 -0.6972 6.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7003 -106.8349 -97.2963 -9.5498 -0.1878 1.8183

JOB |

Energies

Energy Value Units
SCF Done: -819.350346142 Eh
Zero-point correction 0.216297 Eh
Thermal correction to Energy 0.231088 Eh
Thermal correction to Enthalpy 0.232032 Eh
Thermal correction to Gibbs Free Energy 0.171852 Eh
Sum of electronic and zero-point Energies -819.134049 Eh
Sum of electronic and thermal Energies -819.119259 Eh
Sum of electronic and thermal Enthalpies -819.118314 Eh
Sum of electronic and thermal Free Energies -819.178494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0348 -1.4145 -0.3804 6.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0294 -106.9122 -97.1169 -8.9800 3.1637 1.0155

Report data Creative Commons License
This HTML file Creative Commons License