GENERAL INFO

Title: 000235988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO3
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: -1049.22556458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6699 0.4127 -0.0104 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0975 -76.7889 -82.2551 13.9591 -0.0164 -0.0472

JOB |

Energies

Energy Value Units
SCF Done: -1049.22557093 Eh
Zero-point correction 0.149467 Eh
Thermal correction to Energy 0.161938 Eh
Thermal correction to Enthalpy 0.162883 Eh
Thermal correction to Gibbs Free Energy 0.107647 Eh
Sum of electronic and zero-point Energies -1049.076104 Eh
Sum of electronic and thermal Energies -1049.063632 Eh
Sum of electronic and thermal Enthalpies -1049.062688 Eh
Sum of electronic and thermal Free Energies -1049.117923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6648 -0.4552 0.0031 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8295 -76.4605 -82.2553 -13.4287 -0.0065 -0.0045

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