GENERAL INFO

Title: 000223532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O
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: -1802.92970908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4362 1.4712 -1.5590 2.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1723 -94.6552 -100.4799 -0.5437 -4.0303 2.0627

JOB |

Energies

Energy Value Units
SCF Done: -1802.92968824 Eh
Zero-point correction 0.158253 Eh
Thermal correction to Energy 0.171769 Eh
Thermal correction to Enthalpy 0.172713 Eh
Thermal correction to Gibbs Free Energy 0.114030 Eh
Sum of electronic and zero-point Energies -1802.771435 Eh
Sum of electronic and thermal Energies -1802.757920 Eh
Sum of electronic and thermal Enthalpies -1802.756975 Eh
Sum of electronic and thermal Free Energies -1802.815658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1815 -1.4366 1.7883 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3241 -100.2057 -94.9551 4.2213 0.3601 2.6453

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