GENERAL INFO

Title: 000266619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO4
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: -1508.57279958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6342 1.7926 0.3966 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4144 -144.4276 -149.3175 10.4987 1.9666 0.7059

JOB |

Energies

Energy Value Units
SCF Done: -1508.57282733 Eh
Zero-point correction 0.278011 Eh
Thermal correction to Energy 0.299771 Eh
Thermal correction to Enthalpy 0.300715 Eh
Thermal correction to Gibbs Free Energy 0.224459 Eh
Sum of electronic and zero-point Energies -1508.294816 Eh
Sum of electronic and thermal Energies -1508.273057 Eh
Sum of electronic and thermal Enthalpies -1508.272113 Eh
Sum of electronic and thermal Free Energies -1508.348368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4640 -1.9732 0.0527 2.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6200 -141.4274 -149.3918 14.0913 -0.3665 -0.0216

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