GENERAL INFO

Title: 000283823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O2
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: -1337.47447042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8646 7.3946 2.9915 9.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3369 -131.6648 -130.1561 -23.4596 -10.3345 -2.9897

JOB |

Energies

Energy Value Units
SCF Done: -1337.47442808 Eh
Zero-point correction 0.279620 Eh
Thermal correction to Energy 0.296845 Eh
Thermal correction to Enthalpy 0.297790 Eh
Thermal correction to Gibbs Free Energy 0.232343 Eh
Sum of electronic and zero-point Energies -1337.194808 Eh
Sum of electronic and thermal Energies -1337.177583 Eh
Sum of electronic and thermal Enthalpies -1337.176638 Eh
Sum of electronic and thermal Free Energies -1337.242085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8467 -8.5079 -0.3392 9.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9289 -137.1686 -128.3651 24.8908 0.9914 -1.1772

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