GENERAL INFO

Title: 000007256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 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: -1189.92039716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5668 0.7459 0.0448 3.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0963 -62.3434 -69.1173 1.1342 -0.1521 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1189.92040050 Eh
Zero-point correction 0.106618 Eh
Thermal correction to Energy 0.115358 Eh
Thermal correction to Enthalpy 0.116302 Eh
Thermal correction to Gibbs Free Energy 0.071812 Eh
Sum of electronic and zero-point Energies -1189.813782 Eh
Sum of electronic and thermal Energies -1189.805043 Eh
Sum of electronic and thermal Enthalpies -1189.804099 Eh
Sum of electronic and thermal Free Energies -1189.848589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5749 -0.7052 0.0562 3.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5593 -62.1436 -69.1162 0.3086 0.1931 0.0240

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