GENERAL INFO

Title: 000287930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClO
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: -691.490853599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.7984 -0.1197 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0763 -39.5696 -41.3322 1.0201 -0.4079 0.9613

JOB |

Energies

Energy Value Units
SCF Done: -691.490854437 Eh
Zero-point correction 0.101733 Eh
Thermal correction to Energy 0.109230 Eh
Thermal correction to Enthalpy 0.110174 Eh
Thermal correction to Gibbs Free Energy 0.069653 Eh
Sum of electronic and zero-point Energies -691.389121 Eh
Sum of electronic and thermal Energies -691.381625 Eh
Sum of electronic and thermal Enthalpies -691.380680 Eh
Sum of electronic and thermal Free Energies -691.421202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3381 -0.7910 0.1507 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8039 -39.5309 -41.3839 -1.4257 0.4413 0.8594

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