GENERAL INFO

Title: 000003037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1570.93692610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5486 2.8734 -0.8633 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7489 -108.2845 -107.0931 10.7949 -1.2206 -5.7707

JOB |

Energies

Energy Value Units
SCF Done: -1570.93699675 Eh
Zero-point correction 0.193932 Eh
Thermal correction to Energy 0.209351 Eh
Thermal correction to Enthalpy 0.210295 Eh
Thermal correction to Gibbs Free Energy 0.149729 Eh
Sum of electronic and zero-point Energies -1570.743065 Eh
Sum of electronic and thermal Energies -1570.727646 Eh
Sum of electronic and thermal Enthalpies -1570.726702 Eh
Sum of electronic and thermal Free Energies -1570.787268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2208 3.1306 -0.8728 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8123 -106.0004 -106.9404 8.6637 -0.8491 -6.0226

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