GENERAL INFO

Title: 000291224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.675597861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0253 -4.9804 1.8221 6.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1745 -124.7881 -119.6843 -11.5915 -8.6076 -4.0949

JOB |

Energies

Energy Value Units
SCF Done: -913.675642138 Eh
Zero-point correction 0.247702 Eh
Thermal correction to Energy 0.263638 Eh
Thermal correction to Enthalpy 0.264583 Eh
Thermal correction to Gibbs Free Energy 0.204697 Eh
Sum of electronic and zero-point Energies -913.427941 Eh
Sum of electronic and thermal Energies -913.412004 Eh
Sum of electronic and thermal Enthalpies -913.411060 Eh
Sum of electronic and thermal Free Energies -913.470945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6944 -5.4419 1.0330 6.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2638 -124.7608 -121.4334 -9.6924 -9.5961 -5.7019

Report data Creative Commons License
This HTML file Creative Commons License