GENERAL INFO

Title: 000117634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 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: -836.378587484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2258 -1.8765 0.0016 8.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0177 -101.1519 -103.8312 3.9499 -0.0029 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -836.378587193 Eh
Zero-point correction 0.212692 Eh
Thermal correction to Energy 0.225572 Eh
Thermal correction to Enthalpy 0.226517 Eh
Thermal correction to Gibbs Free Energy 0.172484 Eh
Sum of electronic and zero-point Energies -836.165895 Eh
Sum of electronic and thermal Energies -836.153015 Eh
Sum of electronic and thermal Enthalpies -836.152071 Eh
Sum of electronic and thermal Free Energies -836.206103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2283 -1.8655 -0.0025 8.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9258 -101.2031 -103.8312 -3.9211 -0.0040 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License