GENERAL INFO

Title: 000251024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.77395054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6347 1.8808 0.8768 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8824 -111.3545 -117.5503 9.5991 3.0542 4.8613

JOB |

Energies

Energy Value Units
SCF Done: -1241.77393342 Eh
Zero-point correction 0.211045 Eh
Thermal correction to Energy 0.226386 Eh
Thermal correction to Enthalpy 0.227331 Eh
Thermal correction to Gibbs Free Energy 0.167850 Eh
Sum of electronic and zero-point Energies -1241.562888 Eh
Sum of electronic and thermal Energies -1241.547547 Eh
Sum of electronic and thermal Enthalpies -1241.546603 Eh
Sum of electronic and thermal Free Energies -1241.606083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5663 -2.1932 -0.3583 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8884 -109.5923 -119.8300 -9.3453 0.4457 1.7944

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