GENERAL INFO

Title: 000155421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96071
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: -1052.63475955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2851 -2.9469 -2.0471 4.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6657 -87.2156 -88.5776 2.8661 2.0004 2.6223

JOB |

Energies

Energy Value Units
SCF Done: -1052.63475934 Eh
Zero-point correction 0.200315 Eh
Thermal correction to Energy 0.214837 Eh
Thermal correction to Enthalpy 0.215782 Eh
Thermal correction to Gibbs Free Energy 0.158006 Eh
Sum of electronic and zero-point Energies -1052.434444 Eh
Sum of electronic and thermal Energies -1052.419922 Eh
Sum of electronic and thermal Enthalpies -1052.418978 Eh
Sum of electronic and thermal Free Energies -1052.476753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3217 2.8969 -2.0770 4.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3828 -87.1237 -88.5640 3.6978 -2.7044 -2.6533

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