GENERAL INFO

Title: 000040319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 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: -1915.89601094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7455 0.7581 0.4568 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5879 -118.0107 -108.8404 -9.6144 0.0644 1.0648

JOB |

Energies

Energy Value Units
SCF Done: -1915.89604281 Eh
Zero-point correction 0.152530 Eh
Thermal correction to Energy 0.166728 Eh
Thermal correction to Enthalpy 0.167672 Eh
Thermal correction to Gibbs Free Energy 0.108727 Eh
Sum of electronic and zero-point Energies -1915.743513 Eh
Sum of electronic and thermal Energies -1915.729315 Eh
Sum of electronic and thermal Enthalpies -1915.728371 Eh
Sum of electronic and thermal Free Energies -1915.787316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -0.9459 0.2652 2.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0793 -116.3259 -109.7180 -10.4107 -2.1966 -2.7521

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