GENERAL INFO

Title: 000240059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O2
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: -1182.87553666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7546 3.2107 3.6166 6.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5559 -101.8323 -102.3528 -1.3558 -1.1220 2.4615

JOB |

Energies

Energy Value Units
SCF Done: -1182.87553713 Eh
Zero-point correction 0.209170 Eh
Thermal correction to Energy 0.224685 Eh
Thermal correction to Enthalpy 0.225630 Eh
Thermal correction to Gibbs Free Energy 0.162786 Eh
Sum of electronic and zero-point Energies -1182.666367 Eh
Sum of electronic and thermal Energies -1182.650852 Eh
Sum of electronic and thermal Enthalpies -1182.649907 Eh
Sum of electronic and thermal Free Energies -1182.712751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0464 -3.5040 -2.8726 6.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4448 -102.2733 -102.2967 -3.3708 -2.8936 2.2770

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