GENERAL INFO

Title: 000225929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO2
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: -1051.38872618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6533 -1.5758 0.3925 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8450 -81.1027 -90.5026 8.1807 -0.6280 -0.8023

JOB |

Energies

Energy Value Units
SCF Done: -1051.38870852 Eh
Zero-point correction 0.179281 Eh
Thermal correction to Energy 0.192576 Eh
Thermal correction to Enthalpy 0.193521 Eh
Thermal correction to Gibbs Free Energy 0.137777 Eh
Sum of electronic and zero-point Energies -1051.209428 Eh
Sum of electronic and thermal Energies -1051.196132 Eh
Sum of electronic and thermal Enthalpies -1051.195188 Eh
Sum of electronic and thermal Free Energies -1051.250931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5651 1.7781 0.3343 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6249 -82.0295 -90.6219 10.5078 1.0850 -1.0911

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