GENERAL INFO

Title: 000095777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 4 N 2 P 1 S 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: -3381.19071288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 -3.1073 -8.2333 8.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0084 -182.2801 -195.6341 -8.0302 -2.7538 1.0888

JOB |

Energies

Energy Value Units
SCF Done: -3381.19073747 Eh
Zero-point correction 0.265145 Eh
Thermal correction to Energy 0.290551 Eh
Thermal correction to Enthalpy 0.291495 Eh
Thermal correction to Gibbs Free Energy 0.204452 Eh
Sum of electronic and zero-point Energies -3380.925592 Eh
Sum of electronic and thermal Energies -3380.900187 Eh
Sum of electronic and thermal Enthalpies -3380.899242 Eh
Sum of electronic and thermal Free Energies -3380.986285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4543 7.0116 -5.5930 8.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4741 -172.9264 -191.3916 3.1919 2.8490 -0.2617

Report data Creative Commons License
This HTML file Creative Commons License