GENERAL INFO

Title: 000013565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9938
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: -616.349640512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7930 -2.3239 0.3004 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6444 -38.2390 -36.1073 -5.1294 0.2724 -0.3763

JOB |

Energies

Energy Value Units
SCF Done: -616.349635483 Eh
Zero-point correction 0.097977 Eh
Thermal correction to Energy 0.104161 Eh
Thermal correction to Enthalpy 0.105105 Eh
Thermal correction to Gibbs Free Energy 0.067326 Eh
Sum of electronic and zero-point Energies -616.251659 Eh
Sum of electronic and thermal Energies -616.245475 Eh
Sum of electronic and thermal Enthalpies -616.244531 Eh
Sum of electronic and thermal Free Energies -616.282309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1395 2.1924 0.1278 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1556 -36.1530 -36.1651 -3.4581 0.3291 0.6521

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