GENERAL INFO

Title: 000150330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -894.354337309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8709 0.0946 0.0677 7.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8567 -103.3276 -118.2465 10.9929 -0.0165 -0.0370

JOB |

Energies

Energy Value Units
SCF Done: -894.354337702 Eh
Zero-point correction 0.208322 Eh
Thermal correction to Energy 0.222856 Eh
Thermal correction to Enthalpy 0.223800 Eh
Thermal correction to Gibbs Free Energy 0.165349 Eh
Sum of electronic and zero-point Energies -894.146015 Eh
Sum of electronic and thermal Energies -894.131482 Eh
Sum of electronic and thermal Enthalpies -894.130538 Eh
Sum of electronic and thermal Free Energies -894.188989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8687 0.2205 -0.0037 7.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5372 -102.9733 -118.2477 -10.8016 0.0217 0.0050

Report data Creative Commons License
This HTML file Creative Commons License