GENERAL INFO

Title: 000103760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 1
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: -1015.59366073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6110 4.6814 0.0728 4.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9098 -85.4146 -91.0855 -10.0993 0.4026 0.5103

JOB |

Energies

Energy Value Units
SCF Done: -1015.59363417 Eh
Zero-point correction 0.205203 Eh
Thermal correction to Energy 0.218282 Eh
Thermal correction to Enthalpy 0.219226 Eh
Thermal correction to Gibbs Free Energy 0.165648 Eh
Sum of electronic and zero-point Energies -1015.388432 Eh
Sum of electronic and thermal Energies -1015.375352 Eh
Sum of electronic and thermal Enthalpies -1015.374408 Eh
Sum of electronic and thermal Free Energies -1015.427987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4731 4.7270 0.0266 4.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6800 -85.5211 -91.0811 -11.0224 0.4187 0.3539

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