GENERAL INFO

Title: 000181816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105917
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: -1015.60101077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 2.2876 3.1629 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7556 -84.7701 -92.8429 -0.5988 -8.8581 -2.0401

JOB |

Energies

Energy Value Units
SCF Done: -1015.60097951 Eh
Zero-point correction 0.205922 Eh
Thermal correction to Energy 0.218719 Eh
Thermal correction to Enthalpy 0.219664 Eh
Thermal correction to Gibbs Free Energy 0.166135 Eh
Sum of electronic and zero-point Energies -1015.395057 Eh
Sum of electronic and thermal Energies -1015.382260 Eh
Sum of electronic and thermal Enthalpies -1015.381316 Eh
Sum of electronic and thermal Free Energies -1015.434844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -2.4009 3.1430 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8670 -85.1441 -91.0217 -0.2062 7.3549 3.1655

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