GENERAL INFO

Title: 000007033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 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: -1495.78535452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 1.5233 -1.6957 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5606 -105.7958 -99.7229 1.9256 -2.3968 1.2881

JOB |

Energies

Energy Value Units
SCF Done: -1495.78527992 Eh
Zero-point correction 0.190270 Eh
Thermal correction to Energy 0.204631 Eh
Thermal correction to Enthalpy 0.205576 Eh
Thermal correction to Gibbs Free Energy 0.145909 Eh
Sum of electronic and zero-point Energies -1495.595010 Eh
Sum of electronic and thermal Energies -1495.580649 Eh
Sum of electronic and thermal Enthalpies -1495.579704 Eh
Sum of electronic and thermal Free Energies -1495.639371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8916 1.8885 1.1935 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2216 -105.1235 -99.8286 -2.3289 -3.9860 0.3004

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