GENERAL INFO

Title: 000006550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 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: -1190.11315316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 -0.0218 -0.0018 0.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8999 -66.6155 -56.0220 0.2571 -0.5019 0.9396

JOB |

Energies

Energy Value Units
SCF Done: -1190.11317710 Eh
Zero-point correction 0.122852 Eh
Thermal correction to Energy 0.131603 Eh
Thermal correction to Enthalpy 0.132547 Eh
Thermal correction to Gibbs Free Energy 0.087487 Eh
Sum of electronic and zero-point Energies -1189.990325 Eh
Sum of electronic and thermal Energies -1189.981574 Eh
Sum of electronic and thermal Enthalpies -1189.980630 Eh
Sum of electronic and thermal Free Energies -1190.025690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.2779 0.0100 0.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6781 -74.7115 -55.9396 -0.1388 -0.3707 0.0223

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