GENERAL INFO

Title: 000268866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO3
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: -1277.69496421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3863 2.9295 -0.0009 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5956 -128.8730 -115.6294 -4.9752 -0.0007 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1277.69504021 Eh
Zero-point correction 0.186388 Eh
Thermal correction to Energy 0.201785 Eh
Thermal correction to Enthalpy 0.202730 Eh
Thermal correction to Gibbs Free Energy 0.143281 Eh
Sum of electronic and zero-point Energies -1277.508652 Eh
Sum of electronic and thermal Energies -1277.493255 Eh
Sum of electronic and thermal Enthalpies -1277.492311 Eh
Sum of electronic and thermal Free Energies -1277.551759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0142 3.3110 -0.0010 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8267 -128.5832 -115.6315 -2.0493 -0.0016 0.0097

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