GENERAL INFO

Title: 000127348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 O 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: -1797.35828778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4066 -0.8260 0.4057 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7652 -132.8509 -139.4659 12.1301 -1.8165 -4.6478

JOB |

Energies

Energy Value Units
SCF Done: -1797.35827040 Eh
Zero-point correction 0.212715 Eh
Thermal correction to Energy 0.232068 Eh
Thermal correction to Enthalpy 0.233012 Eh
Thermal correction to Gibbs Free Energy 0.161460 Eh
Sum of electronic and zero-point Energies -1797.145555 Eh
Sum of electronic and thermal Energies -1797.126202 Eh
Sum of electronic and thermal Enthalpies -1797.125258 Eh
Sum of electronic and thermal Free Energies -1797.196811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4052 0.3060 0.8750 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0157 -133.2819 -137.5293 13.4757 3.0350 5.0465

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