GENERAL INFO

Title: 000041555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3
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: -1840.76668809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 1.0847 0.0000 2.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1494 -115.2317 -102.4762 -1.0930 -0.0003 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1840.76669318 Eh
Zero-point correction 0.148790 Eh
Thermal correction to Energy 0.161111 Eh
Thermal correction to Enthalpy 0.162055 Eh
Thermal correction to Gibbs Free Energy 0.108623 Eh
Sum of electronic and zero-point Energies -1840.617903 Eh
Sum of electronic and thermal Energies -1840.605582 Eh
Sum of electronic and thermal Enthalpies -1840.604638 Eh
Sum of electronic and thermal Free Energies -1840.658070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 1.1582 0.0002 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5324 -114.7164 -102.4761 -2.6341 -0.0009 -0.0085

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