GENERAL INFO

Title: 000107798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 5
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: -2682.22406452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1136 0.5390 -0.0001 1.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0510 -119.1822 -121.8823 0.8970 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2682.22406331 Eh
Zero-point correction 0.096597 Eh
Thermal correction to Energy 0.110113 Eh
Thermal correction to Enthalpy 0.111057 Eh
Thermal correction to Gibbs Free Energy 0.054603 Eh
Sum of electronic and zero-point Energies -2682.127466 Eh
Sum of electronic and thermal Energies -2682.113951 Eh
Sum of electronic and thermal Enthalpies -2682.113007 Eh
Sum of electronic and thermal Free Energies -2682.169460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1112 0.5440 -0.0001 1.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6705 -119.1082 -121.8823 1.0379 0.0001 -0.0006

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