GENERAL INFO

Title: 000232701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClO2
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: -766.625469169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5104 0.2556 -2.0856 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0120 -48.0079 -46.9553 4.4488 3.2829 -2.5583

JOB |

Energies

Energy Value Units
SCF Done: -766.625449078 Eh
Zero-point correction 0.105737 Eh
Thermal correction to Energy 0.114071 Eh
Thermal correction to Enthalpy 0.115015 Eh
Thermal correction to Gibbs Free Energy 0.072319 Eh
Sum of electronic and zero-point Energies -766.519713 Eh
Sum of electronic and thermal Energies -766.511378 Eh
Sum of electronic and thermal Enthalpies -766.510434 Eh
Sum of electronic and thermal Free Energies -766.553130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8649 2.3556 1.3003 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8163 -45.9424 -46.3794 -3.1421 3.6181 1.1680

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