GENERAL INFO

Title: 000108707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 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: -1106.68251112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6427 -1.6241 0.3730 9.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5099 -93.8307 -94.1201 4.1123 0.8624 -1.0619

JOB |

Energies

Energy Value Units
SCF Done: -1106.68248338 Eh
Zero-point correction 0.198623 Eh
Thermal correction to Energy 0.211939 Eh
Thermal correction to Enthalpy 0.212883 Eh
Thermal correction to Gibbs Free Energy 0.157501 Eh
Sum of electronic and zero-point Energies -1106.483861 Eh
Sum of electronic and thermal Energies -1106.470545 Eh
Sum of electronic and thermal Enthalpies -1106.469600 Eh
Sum of electronic and thermal Free Energies -1106.524982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6040 -1.8726 0.1101 9.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7685 -92.2686 -94.6762 -5.3369 1.6820 0.8015

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