GENERAL INFO

Title: 000033173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -615.116072260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1123 1.2664 -0.9952 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6563 -36.2827 -36.4785 -4.0883 0.4076 0.2044

JOB |

Energies

Energy Value Units
SCF Done: -615.116081415 Eh
Zero-point correction 0.074179 Eh
Thermal correction to Energy 0.080104 Eh
Thermal correction to Enthalpy 0.081048 Eh
Thermal correction to Gibbs Free Energy 0.044123 Eh
Sum of electronic and zero-point Energies -615.041902 Eh
Sum of electronic and thermal Energies -615.035977 Eh
Sum of electronic and thermal Enthalpies -615.035033 Eh
Sum of electronic and thermal Free Energies -615.071959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2881 1.2172 -0.5822 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9996 -35.3611 -36.4143 -2.9495 -0.9539 -0.0549

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