GENERAL INFO

Title: 000223536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.55157768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0220 1.4457 0.0829 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7491 -84.3395 -84.8451 0.2463 -8.4429 1.9789

JOB |

Energies

Energy Value Units
SCF Done: -1343.55158669 Eh
Zero-point correction 0.168054 Eh
Thermal correction to Energy 0.180223 Eh
Thermal correction to Enthalpy 0.181167 Eh
Thermal correction to Gibbs Free Energy 0.126507 Eh
Sum of electronic and zero-point Energies -1343.383533 Eh
Sum of electronic and thermal Energies -1343.371364 Eh
Sum of electronic and thermal Enthalpies -1343.370419 Eh
Sum of electronic and thermal Free Energies -1343.425079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0011 -1.4614 0.2976 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2712 -81.5696 -84.6599 4.9294 6.5086 1.6485

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