GENERAL INFO

Title: 000207271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClO
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: -729.481955087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1050 -1.2994 0.8546 1.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8101 -47.4915 -48.3028 1.5149 -2.9282 2.9662

JOB |

Energies

Energy Value Units
SCF Done: -729.481956352 Eh
Zero-point correction 0.105408 Eh
Thermal correction to Energy 0.114221 Eh
Thermal correction to Enthalpy 0.115165 Eh
Thermal correction to Gibbs Free Energy 0.071826 Eh
Sum of electronic and zero-point Energies -729.376548 Eh
Sum of electronic and thermal Energies -729.367736 Eh
Sum of electronic and thermal Enthalpies -729.366791 Eh
Sum of electronic and thermal Free Energies -729.410130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 -1.2785 -0.8851 1.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6773 -47.3801 -48.5358 -1.8844 -3.3120 -2.9789

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