GENERAL INFO

Title: 000299668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.37114489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8698 0.1180 0.3424 0.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6210 -128.1416 -151.0673 -3.5165 -6.5032 -5.7583

JOB |

Energies

Energy Value Units
SCF Done: -1030.37108811 Eh
Zero-point correction 0.310497 Eh
Thermal correction to Energy 0.329827 Eh
Thermal correction to Enthalpy 0.330772 Eh
Thermal correction to Gibbs Free Energy 0.260192 Eh
Sum of electronic and zero-point Energies -1030.060591 Eh
Sum of electronic and thermal Energies -1030.041261 Eh
Sum of electronic and thermal Enthalpies -1030.040317 Eh
Sum of electronic and thermal Free Energies -1030.110897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 -0.1141 -0.3648 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7431 -128.7933 -150.2139 -0.6674 -8.0565 -6.5551

Report data Creative Commons License
This HTML file Creative Commons License