GENERAL INFO

Title: 000012693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -690.294058843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5702 4.5090 0.0004 4.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9763 -43.3875 -42.8970 1.3810 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -690.294075188 Eh
Zero-point correction 0.078324 Eh
Thermal correction to Energy 0.085159 Eh
Thermal correction to Enthalpy 0.086103 Eh
Thermal correction to Gibbs Free Energy 0.046895 Eh
Sum of electronic and zero-point Energies -690.215752 Eh
Sum of electronic and thermal Energies -690.208916 Eh
Sum of electronic and thermal Enthalpies -690.207972 Eh
Sum of electronic and thermal Free Energies -690.247180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8990 4.1291 0.0004 4.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2109 -43.5796 -42.8971 1.8230 0.0004 0.0000

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