GENERAL INFO

Title: 000186160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 1
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: -838.651370871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 1.8459 -0.0001 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0135 -102.7182 -120.7233 2.7808 0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -838.651376882 Eh
Zero-point correction 0.244629 Eh
Thermal correction to Energy 0.259494 Eh
Thermal correction to Enthalpy 0.260439 Eh
Thermal correction to Gibbs Free Energy 0.202722 Eh
Sum of electronic and zero-point Energies -838.406748 Eh
Sum of electronic and thermal Energies -838.391883 Eh
Sum of electronic and thermal Enthalpies -838.390938 Eh
Sum of electronic and thermal Free Energies -838.448655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 1.8733 -0.0001 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6909 -103.1134 -120.7228 2.4414 0.0015 0.0002

Report data Creative Commons License
This HTML file Creative Commons License