GENERAL INFO

Title: 000070679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -654.361704181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 -2.4910 -0.0016 2.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7409 -46.0874 -42.7467 -2.8873 0.0017 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -654.361704734 Eh
Zero-point correction 0.101125 Eh
Thermal correction to Energy 0.108619 Eh
Thermal correction to Enthalpy 0.109563 Eh
Thermal correction to Gibbs Free Energy 0.069979 Eh
Sum of electronic and zero-point Energies -654.260580 Eh
Sum of electronic and thermal Energies -654.253086 Eh
Sum of electronic and thermal Enthalpies -654.252141 Eh
Sum of electronic and thermal Free Energies -654.291726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4137 2.1251 -0.0013 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6347 -42.7387 -42.7469 -3.7070 -0.0041 0.0013

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