GENERAL INFO

Title: 000093690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 O 2
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: -1686.29446644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 -6.5090 1.2524 6.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4196 -126.7222 -125.5249 -12.1252 0.3778 1.7659

JOB |

Energies

Energy Value Units
SCF Done: -1686.29446616 Eh
Zero-point correction 0.233759 Eh
Thermal correction to Energy 0.251400 Eh
Thermal correction to Enthalpy 0.252344 Eh
Thermal correction to Gibbs Free Energy 0.186802 Eh
Sum of electronic and zero-point Energies -1686.060707 Eh
Sum of electronic and thermal Energies -1686.043067 Eh
Sum of electronic and thermal Enthalpies -1686.042122 Eh
Sum of electronic and thermal Free Energies -1686.107664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3516 -6.3828 1.3865 6.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8507 -123.4967 -123.3021 8.0205 -3.2042 -2.8926

Report data Creative Commons License
This HTML file Creative Commons License