GENERAL INFO

Title: 000018748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 1
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: -1317.92309713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6239 -4.5053 0.0005 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5744 -76.4367 -77.6679 2.6423 -0.0009 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1317.92308129 Eh
Zero-point correction 0.081259 Eh
Thermal correction to Energy 0.091250 Eh
Thermal correction to Enthalpy 0.092194 Eh
Thermal correction to Gibbs Free Energy 0.045097 Eh
Sum of electronic and zero-point Energies -1317.841822 Eh
Sum of electronic and thermal Energies -1317.831831 Eh
Sum of electronic and thermal Enthalpies -1317.830887 Eh
Sum of electronic and thermal Free Energies -1317.877985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 -6.9311 0.0005 7.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5084 -72.2452 -77.6683 2.2278 0.0002 -0.0009

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