GENERAL INFO

Title: 000227603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O
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: -1107.76717740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1012 3.6770 -0.0048 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9250 -102.6877 -102.9278 14.9969 -0.0145 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1107.76717448 Eh
Zero-point correction 0.203518 Eh
Thermal correction to Energy 0.217627 Eh
Thermal correction to Enthalpy 0.218571 Eh
Thermal correction to Gibbs Free Energy 0.161568 Eh
Sum of electronic and zero-point Energies -1107.563657 Eh
Sum of electronic and thermal Energies -1107.549547 Eh
Sum of electronic and thermal Enthalpies -1107.548603 Eh
Sum of electronic and thermal Free Energies -1107.605606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 3.6784 0.0001 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9893 -103.4790 -102.9273 15.8668 0.0004 0.0002

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