GENERAL INFO

Title: 000023478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -692.717201016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5575 -1.6406 -1.7076 2.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6026 -47.7399 -43.6932 5.5715 0.3979 -0.1080

JOB |

Energies

Energy Value Units
SCF Done: -692.717234226 Eh
Zero-point correction 0.124793 Eh
Thermal correction to Energy 0.132776 Eh
Thermal correction to Enthalpy 0.133720 Eh
Thermal correction to Gibbs Free Energy 0.091980 Eh
Sum of electronic and zero-point Energies -692.592441 Eh
Sum of electronic and thermal Energies -692.584458 Eh
Sum of electronic and thermal Enthalpies -692.583514 Eh
Sum of electronic and thermal Free Energies -692.625254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 1.4049 1.6172 2.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7071 -45.0527 -43.5748 -5.5266 0.3166 0.5600

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