GENERAL INFO

Title: 000263684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3
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: -1805.09347465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8443 0.3424 0.0004 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1244 -90.0727 -106.1542 3.5028 0.0012 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1805.09348550 Eh
Zero-point correction 0.185056 Eh
Thermal correction to Energy 0.200218 Eh
Thermal correction to Enthalpy 0.201162 Eh
Thermal correction to Gibbs Free Energy 0.142330 Eh
Sum of electronic and zero-point Energies -1804.908429 Eh
Sum of electronic and thermal Energies -1804.893268 Eh
Sum of electronic and thermal Enthalpies -1804.892324 Eh
Sum of electronic and thermal Free Energies -1804.951155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8586 -0.2517 0.0001 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6549 -89.7936 -106.1542 2.1621 0.0008 -0.0002

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