GENERAL INFO

Title: 000021433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.264557696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6644 2.8788 -0.1499 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6150 -98.5275 -96.4812 18.8258 -5.0727 -3.2369

JOB |

Energies

Energy Value Units
SCF Done: -760.264557779 Eh
Zero-point correction 0.200346 Eh
Thermal correction to Energy 0.214178 Eh
Thermal correction to Enthalpy 0.215122 Eh
Thermal correction to Gibbs Free Energy 0.157687 Eh
Sum of electronic and zero-point Energies -760.064212 Eh
Sum of electronic and thermal Energies -760.050380 Eh
Sum of electronic and thermal Enthalpies -760.049435 Eh
Sum of electronic and thermal Free Energies -760.106871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6269 2.6961 -1.1789 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0556 -95.5691 -99.6126 -18.8510 3.2437 3.8561

Report data Creative Commons License
This HTML file Creative Commons License