GENERAL INFO

Title: 000114484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 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: -730.773067690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 1.2151 -2.5263 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7589 -53.8001 -51.5243 -0.4107 2.6430 -4.1187

JOB |

Energies

Energy Value Units
SCF Done: -730.773059839 Eh
Zero-point correction 0.129389 Eh
Thermal correction to Energy 0.138374 Eh
Thermal correction to Enthalpy 0.139318 Eh
Thermal correction to Gibbs Free Energy 0.094962 Eh
Sum of electronic and zero-point Energies -730.643671 Eh
Sum of electronic and thermal Energies -730.634686 Eh
Sum of electronic and thermal Enthalpies -730.633742 Eh
Sum of electronic and thermal Free Energies -730.678098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5743 0.2983 -2.8313 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5907 -53.0013 -51.0574 -4.4564 0.1520 -3.9615

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