GENERAL INFO

Title: 000008074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 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: -691.478062725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 3.1093 -0.1564 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9394 -43.1015 -42.3716 5.0109 3.9903 -2.0112

JOB |

Energies

Energy Value Units
SCF Done: -691.478052352 Eh
Zero-point correction 0.101627 Eh
Thermal correction to Energy 0.109031 Eh
Thermal correction to Enthalpy 0.109975 Eh
Thermal correction to Gibbs Free Energy 0.068256 Eh
Sum of electronic and zero-point Energies -691.376425 Eh
Sum of electronic and thermal Energies -691.369021 Eh
Sum of electronic and thermal Enthalpies -691.368077 Eh
Sum of electronic and thermal Free Energies -691.409797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3270 2.8711 1.1673 3.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2227 -42.2808 -41.2107 -4.6414 2.4342 0.3551

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