GENERAL INFO

Title: 000040173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25792
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: -615.104336662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4700 -2.3351 0.5942 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4438 -34.9342 -36.6974 5.7700 -0.2640 0.5497

JOB |

Energies

Energy Value Units
SCF Done: -615.104338713 Eh
Zero-point correction 0.074561 Eh
Thermal correction to Energy 0.080473 Eh
Thermal correction to Enthalpy 0.081417 Eh
Thermal correction to Gibbs Free Energy 0.044642 Eh
Sum of electronic and zero-point Energies -615.029778 Eh
Sum of electronic and thermal Energies -615.023866 Eh
Sum of electronic and thermal Enthalpies -615.022922 Eh
Sum of electronic and thermal Free Energies -615.059697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8559 2.2577 0.4454 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3066 -32.8526 -36.6154 3.8745 -0.2689 -0.3543

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