GENERAL INFO

Title: 000225816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO3
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: -959.549998543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2325 -1.6533 -0.0152 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0869 -74.8869 -79.3745 3.3957 -5.9789 -1.5323

JOB |

Energies

Energy Value Units
SCF Done: -959.549996526 Eh
Zero-point correction 0.194207 Eh
Thermal correction to Energy 0.207875 Eh
Thermal correction to Enthalpy 0.208819 Eh
Thermal correction to Gibbs Free Energy 0.150966 Eh
Sum of electronic and zero-point Energies -959.355790 Eh
Sum of electronic and thermal Energies -959.342122 Eh
Sum of electronic and thermal Enthalpies -959.341178 Eh
Sum of electronic and thermal Free Energies -959.399030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5603 -1.0746 0.0850 2.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4755 -71.1133 -80.0457 -5.4786 -4.7619 1.8576

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