GENERAL INFO

Title: 000109328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2 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: -1070.87866431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3480 -1.0849 -0.2525 6.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6706 -101.3552 -93.9096 -7.6627 0.3876 3.9953

JOB |

Energies

Energy Value Units
SCF Done: -1070.87863305 Eh
Zero-point correction 0.220242 Eh
Thermal correction to Energy 0.234942 Eh
Thermal correction to Enthalpy 0.235886 Eh
Thermal correction to Gibbs Free Energy 0.177941 Eh
Sum of electronic and zero-point Energies -1070.658391 Eh
Sum of electronic and thermal Energies -1070.643691 Eh
Sum of electronic and thermal Enthalpies -1070.642747 Eh
Sum of electronic and thermal Free Energies -1070.700692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0730 -2.1234 -0.3791 6.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5074 -99.2650 -94.1295 -8.8446 0.9101 4.1796

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