GENERAL INFO

Title: 000147483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -897.504473632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9002 -2.1474 -0.0526 7.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4654 -105.6817 -131.9192 -12.3270 -0.1645 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -897.504459346 Eh
Zero-point correction 0.246732 Eh
Thermal correction to Energy 0.261667 Eh
Thermal correction to Enthalpy 0.262612 Eh
Thermal correction to Gibbs Free Energy 0.205195 Eh
Sum of electronic and zero-point Energies -897.257727 Eh
Sum of electronic and thermal Energies -897.242792 Eh
Sum of electronic and thermal Enthalpies -897.241848 Eh
Sum of electronic and thermal Free Energies -897.299264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9119 2.1100 0.0018 7.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1721 -105.5327 -131.9179 12.0455 0.0179 0.0035

Report data Creative Commons License
This HTML file Creative Commons License