GENERAL INFO

Title: 000225973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl
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: -920.818208687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -0.6135 -0.0001 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9383 -68.0994 -87.0110 -2.5115 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -920.818221591 Eh
Zero-point correction 0.147472 Eh
Thermal correction to Energy 0.156589 Eh
Thermal correction to Enthalpy 0.157533 Eh
Thermal correction to Gibbs Free Energy 0.112741 Eh
Sum of electronic and zero-point Energies -920.670750 Eh
Sum of electronic and thermal Energies -920.661632 Eh
Sum of electronic and thermal Enthalpies -920.660688 Eh
Sum of electronic and thermal Free Energies -920.705481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3933 0.3465 0.0001 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5596 -67.6424 -87.0110 1.1479 -0.0001 0.0000

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