GENERAL INFO

Title: 000052520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 1 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: -1489.66776840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3691 1.1284 2.7302 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9020 -135.8946 -155.6086 3.3107 -13.6035 -0.1937

JOB |

Energies

Energy Value Units
SCF Done: -1489.66778320 Eh
Zero-point correction 0.299568 Eh
Thermal correction to Energy 0.320115 Eh
Thermal correction to Enthalpy 0.321060 Eh
Thermal correction to Gibbs Free Energy 0.246291 Eh
Sum of electronic and zero-point Energies -1489.368215 Eh
Sum of electronic and thermal Energies -1489.347668 Eh
Sum of electronic and thermal Enthalpies -1489.346724 Eh
Sum of electronic and thermal Free Energies -1489.421492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 0.8235 -2.7627 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1772 -138.1366 -153.9937 -6.8271 -13.7963 -2.9887

Report data Creative Commons License
This HTML file Creative Commons License