GENERAL INFO

Title: 000293213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl
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: -886.340346137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6190 -0.0002 -1.7105 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3663 -73.7906 -81.3577 0.0010 -5.1872 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -886.340349288 Eh
Zero-point correction 0.202436 Eh
Thermal correction to Energy 0.215082 Eh
Thermal correction to Enthalpy 0.216026 Eh
Thermal correction to Gibbs Free Energy 0.162459 Eh
Sum of electronic and zero-point Energies -886.137914 Eh
Sum of electronic and thermal Energies -886.125267 Eh
Sum of electronic and thermal Enthalpies -886.124323 Eh
Sum of electronic and thermal Free Energies -886.177890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7458 -0.0002 1.5801 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2561 -73.7912 -80.1666 -0.0007 -4.9630 0.0000

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