GENERAL INFO

Title: 000011800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1457.52438487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4526 -104.3130 -111.8081 -0.0009 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1457.52438487 Eh
Zero-point correction 0.172380 Eh
Thermal correction to Energy 0.184560 Eh
Thermal correction to Enthalpy 0.185505 Eh
Thermal correction to Gibbs Free Energy 0.133502 Eh
Sum of electronic and zero-point Energies -1457.352004 Eh
Sum of electronic and thermal Energies -1457.339824 Eh
Sum of electronic and thermal Enthalpies -1457.338880 Eh
Sum of electronic and thermal Free Energies -1457.390883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4526 -104.3129 -111.8081 -0.0019 0.0002 0.0003

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