GENERAL INFO

Title: 000063627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 Cl 1 N 4 O 3
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: -1941.75070899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7499 -5.9715 2.5264 6.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9506 -245.8535 -193.2790 -12.6657 -3.2815 -3.1759

JOB |

Energies

Energy Value Units
SCF Done: -1941.75066114 Eh
Zero-point correction 0.375085 Eh
Thermal correction to Energy 0.403460 Eh
Thermal correction to Enthalpy 0.404404 Eh
Thermal correction to Gibbs Free Energy 0.311658 Eh
Sum of electronic and zero-point Energies -1941.375576 Eh
Sum of electronic and thermal Energies -1941.347201 Eh
Sum of electronic and thermal Enthalpies -1941.346257 Eh
Sum of electronic and thermal Free Energies -1941.439003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 -6.3550 1.4814 6.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0831 -238.1812 -195.5591 -19.1026 -6.3445 -11.3688

Report data Creative Commons License
This HTML file Creative Commons License