GENERAL INFO

Title: 000036093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 1 Cl 7
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: -3600.93141962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 0.6614 -0.0002 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8417 -146.5962 -145.1503 3.4739 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3600.93137085 Eh
Zero-point correction 0.076648 Eh
Thermal correction to Energy 0.090972 Eh
Thermal correction to Enthalpy 0.091916 Eh
Thermal correction to Gibbs Free Energy 0.033797 Eh
Sum of electronic and zero-point Energies -3600.854723 Eh
Sum of electronic and thermal Energies -3600.840399 Eh
Sum of electronic and thermal Enthalpies -3600.839455 Eh
Sum of electronic and thermal Free Energies -3600.897574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 0.7447 0.0002 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5555 -145.6251 -145.1509 -3.7100 -0.0007 0.0005

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