GENERAL INFO

Title: 000272807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO3
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: -1357.38094697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 -1.7941 -0.2942 2.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4756 -124.8638 -122.5814 -11.5773 11.9434 4.8868

JOB |

Energies

Energy Value Units
SCF Done: -1357.38098872 Eh
Zero-point correction 0.264337 Eh
Thermal correction to Energy 0.283554 Eh
Thermal correction to Enthalpy 0.284499 Eh
Thermal correction to Gibbs Free Energy 0.212191 Eh
Sum of electronic and zero-point Energies -1357.116651 Eh
Sum of electronic and thermal Energies -1357.097434 Eh
Sum of electronic and thermal Enthalpies -1357.096490 Eh
Sum of electronic and thermal Free Energies -1357.168797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 0.4268 1.9225 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7787 -123.4025 -132.6137 7.9668 -8.4060 7.1575

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