GENERAL INFO

Title: 000114733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94024
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: -2682.21979335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 1.1581 0.0002 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3501 -116.5998 -121.9242 3.9774 0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2682.21982278 Eh
Zero-point correction 0.097058 Eh
Thermal correction to Energy 0.110494 Eh
Thermal correction to Enthalpy 0.111438 Eh
Thermal correction to Gibbs Free Energy 0.055242 Eh
Sum of electronic and zero-point Energies -2682.122765 Eh
Sum of electronic and thermal Energies -2682.109329 Eh
Sum of electronic and thermal Enthalpies -2682.108384 Eh
Sum of electronic and thermal Free Energies -2682.164581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -1.2591 0.0002 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3936 -115.6384 -121.9256 3.7365 -0.0010 -0.0007

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