GENERAL INFO

Title: 000075114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 4 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: -2722.57580534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5211 -2.3049 -0.1352 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3113 -193.1136 -179.4446 3.0147 3.2116 -9.1849

JOB |

Energies

Energy Value Units
SCF Done: -2722.57584593 Eh
Zero-point correction 0.284004 Eh
Thermal correction to Energy 0.307615 Eh
Thermal correction to Enthalpy 0.308559 Eh
Thermal correction to Gibbs Free Energy 0.227438 Eh
Sum of electronic and zero-point Energies -2722.291842 Eh
Sum of electronic and thermal Energies -2722.268231 Eh
Sum of electronic and thermal Enthalpies -2722.267287 Eh
Sum of electronic and thermal Free Energies -2722.348408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 2.2734 -0.1011 2.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4500 -193.1312 -179.2408 2.7868 -4.0561 8.6551

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