GENERAL INFO

Title: 000011242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1
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: -616.355702282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 2.1798 0.3067 2.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8951 -41.3167 -35.7807 3.1733 0.0949 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -616.355698034 Eh
Zero-point correction 0.097606 Eh
Thermal correction to Energy 0.103893 Eh
Thermal correction to Enthalpy 0.104837 Eh
Thermal correction to Gibbs Free Energy 0.067520 Eh
Sum of electronic and zero-point Energies -616.258092 Eh
Sum of electronic and thermal Energies -616.251805 Eh
Sum of electronic and thermal Enthalpies -616.250861 Eh
Sum of electronic and thermal Free Energies -616.288178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9059 1.7651 -0.3191 2.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3065 -39.1284 -35.7812 -2.7412 0.0121 -0.0576

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