GENERAL INFO

Title: 000002728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 2
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: -1052.70780920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7648 0.7700 0.2494 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1574 -88.0327 -92.0609 -9.2582 -0.8408 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -1052.70780119 Eh
Zero-point correction 0.202539 Eh
Thermal correction to Energy 0.216765 Eh
Thermal correction to Enthalpy 0.217709 Eh
Thermal correction to Gibbs Free Energy 0.160113 Eh
Sum of electronic and zero-point Energies -1052.505263 Eh
Sum of electronic and thermal Energies -1052.491036 Eh
Sum of electronic and thermal Enthalpies -1052.490092 Eh
Sum of electronic and thermal Free Energies -1052.547688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7180 -0.9438 0.1436 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9998 -87.0726 -92.1714 -9.2619 0.7590 0.0601

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