GENERAL INFO

Title: 000260559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8ClNO3
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: -1353.71835767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -2.4095 -0.0679 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2022 -138.9727 -122.6489 -23.5029 9.3320 -1.1933

JOB |

Energies

Energy Value Units
SCF Done: -1353.71820298 Eh
Zero-point correction 0.195400 Eh
Thermal correction to Energy 0.212380 Eh
Thermal correction to Enthalpy 0.213324 Eh
Thermal correction to Gibbs Free Energy 0.148892 Eh
Sum of electronic and zero-point Energies -1353.522803 Eh
Sum of electronic and thermal Energies -1353.505823 Eh
Sum of electronic and thermal Enthalpies -1353.504879 Eh
Sum of electronic and thermal Free Energies -1353.569311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1847 -2.7230 -0.3667 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3560 -132.1913 -123.1560 -25.7369 5.9467 -3.3083

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