GENERAL INFO

Title: 000223414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO2
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: -805.883125546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -1.5242 0.0475 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9069 -59.4277 -59.5355 0.5262 6.1844 -2.8209

JOB |

Energies

Energy Value Units
SCF Done: -805.883127242 Eh
Zero-point correction 0.134042 Eh
Thermal correction to Energy 0.143608 Eh
Thermal correction to Enthalpy 0.144552 Eh
Thermal correction to Gibbs Free Energy 0.097613 Eh
Sum of electronic and zero-point Energies -805.749085 Eh
Sum of electronic and thermal Energies -805.739519 Eh
Sum of electronic and thermal Enthalpies -805.738575 Eh
Sum of electronic and thermal Free Energies -805.785514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 1.2141 -0.7292 1.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6199 -56.5987 -56.7441 -3.0047 -8.8206 5.3618

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