GENERAL INFO

Title: 000243403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.65183264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 0.1497 2.3660 2.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7076 -85.9303 -91.9079 6.5168 2.2570 -3.2872

JOB |

Energies

Energy Value Units
SCF Done: -1036.65183302 Eh
Zero-point correction 0.214687 Eh
Thermal correction to Energy 0.228744 Eh
Thermal correction to Enthalpy 0.229688 Eh
Thermal correction to Gibbs Free Energy 0.171177 Eh
Sum of electronic and zero-point Energies -1036.437146 Eh
Sum of electronic and thermal Energies -1036.423089 Eh
Sum of electronic and thermal Enthalpies -1036.422145 Eh
Sum of electronic and thermal Free Energies -1036.480656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 -1.1558 2.0565 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6390 -85.5920 -93.0278 3.4536 5.1906 -0.7210

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