GENERAL INFO

Title: 000101756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -952.089496002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4208 0.1878 -2.3159 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8600 -130.0412 -116.9812 0.6300 -29.6311 0.1194

JOB |

Energies

Energy Value Units
SCF Done: -952.089490463 Eh
Zero-point correction 0.267164 Eh
Thermal correction to Energy 0.286174 Eh
Thermal correction to Enthalpy 0.287118 Eh
Thermal correction to Gibbs Free Energy 0.216613 Eh
Sum of electronic and zero-point Energies -951.822327 Eh
Sum of electronic and thermal Energies -951.803317 Eh
Sum of electronic and thermal Enthalpies -951.802372 Eh
Sum of electronic and thermal Free Energies -951.872877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 -2.3276 0.0928 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8225 -116.2798 -129.9964 30.1581 -0.6198 0.0401

Report data Creative Commons License
This HTML file Creative Commons License