GENERAL INFO

Title: 000007297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4542
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: -654.416069277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 0.3476 1.2320 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0111 -40.6252 -42.7848 -0.0604 3.4749 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -654.416030402 Eh
Zero-point correction 0.105644 Eh
Thermal correction to Energy 0.111426 Eh
Thermal correction to Enthalpy 0.112370 Eh
Thermal correction to Gibbs Free Energy 0.075621 Eh
Sum of electronic and zero-point Energies -654.310387 Eh
Sum of electronic and thermal Energies -654.304604 Eh
Sum of electronic and thermal Enthalpies -654.303660 Eh
Sum of electronic and thermal Free Energies -654.340409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8486 -0.2626 0.9738 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4357 -40.6604 -42.0724 -0.2278 -2.5001 0.0536

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