GENERAL INFO

Title: 000028398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -858.564315384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 -1.8366 -0.0002 2.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2953 -62.2099 -66.0918 -1.6848 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -858.564315845 Eh
Zero-point correction 0.093097 Eh
Thermal correction to Energy 0.100383 Eh
Thermal correction to Enthalpy 0.101327 Eh
Thermal correction to Gibbs Free Energy 0.060596 Eh
Sum of electronic and zero-point Energies -858.471219 Eh
Sum of electronic and thermal Energies -858.463933 Eh
Sum of electronic and thermal Enthalpies -858.462988 Eh
Sum of electronic and thermal Free Energies -858.503720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1739 1.7493 0.0002 2.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5778 -61.8265 -66.0919 0.8833 -0.0004 -0.0001

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