GENERAL INFO

Title: 000221806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.96343001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7122 -1.4135 0.4418 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7216 -93.4181 -98.1770 7.0820 -1.8809 -0.7094

JOB |

Energies

Energy Value Units
SCF Done: -1091.96343985 Eh
Zero-point correction 0.230077 Eh
Thermal correction to Energy 0.245865 Eh
Thermal correction to Enthalpy 0.246809 Eh
Thermal correction to Gibbs Free Energy 0.186040 Eh
Sum of electronic and zero-point Energies -1091.733363 Eh
Sum of electronic and thermal Energies -1091.717575 Eh
Sum of electronic and thermal Enthalpies -1091.716631 Eh
Sum of electronic and thermal Free Energies -1091.777400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6207 -1.6279 0.1797 3.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5409 -92.7751 -98.2773 7.4728 -0.5961 0.1780

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