GENERAL INFO

Title: 000188417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 4
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: -2530.86475173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9565 0.9142 0.0004 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9902 -152.1109 -151.8783 6.1635 0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2530.86475944 Eh
Zero-point correction 0.218003 Eh
Thermal correction to Energy 0.235741 Eh
Thermal correction to Enthalpy 0.236686 Eh
Thermal correction to Gibbs Free Energy 0.170131 Eh
Sum of electronic and zero-point Energies -2530.646756 Eh
Sum of electronic and thermal Energies -2530.629018 Eh
Sum of electronic and thermal Enthalpies -2530.628074 Eh
Sum of electronic and thermal Free Energies -2530.694628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9823 0.8563 0.0000 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1534 -151.6520 -151.8783 -5.4748 -0.0002 -0.0011

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