GENERAL INFO

Title: 000020862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3
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: -1535.10289846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 0.0682 0.0129 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5077 -60.3545 -64.7353 -0.1889 0.0308 0.5891

JOB |

Energies

Energy Value Units
SCF Done: -1535.10288740 Eh
Zero-point correction 0.078100 Eh
Thermal correction to Energy 0.085857 Eh
Thermal correction to Enthalpy 0.086801 Eh
Thermal correction to Gibbs Free Energy 0.045085 Eh
Sum of electronic and zero-point Energies -1535.024787 Eh
Sum of electronic and thermal Energies -1535.017030 Eh
Sum of electronic and thermal Enthalpies -1535.016086 Eh
Sum of electronic and thermal Free Energies -1535.057802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5421 1.0450 -0.0097 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6169 -60.1016 -64.8138 -0.5406 0.0043 -0.0141

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