GENERAL INFO

Title: 000274169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19Cl5N2O5
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: -3747.73578550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6911 -4.1150 2.3143 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1285 -242.1068 -254.4624 -0.4893 -7.8319 12.2813

JOB |

Energies

Energy Value Units
SCF Done: -3747.73579786 Eh
Zero-point correction 0.391661 Eh
Thermal correction to Energy 0.427535 Eh
Thermal correction to Enthalpy 0.428479 Eh
Thermal correction to Gibbs Free Energy 0.315341 Eh
Sum of electronic and zero-point Energies -3747.344137 Eh
Sum of electronic and thermal Energies -3747.308263 Eh
Sum of electronic and thermal Enthalpies -3747.307319 Eh
Sum of electronic and thermal Free Energies -3747.420457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 3.1452 -3.5430 4.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8208 -233.2743 -260.6368 2.5340 3.6098 5.1103

Report data Creative Commons License
This HTML file Creative Commons License