GENERAL INFO

Title: 000079469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1587.93149279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5218 -1.7012 -0.0001 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8077 -118.0309 -121.2693 4.1852 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1587.93152843 Eh
Zero-point correction 0.190549 Eh
Thermal correction to Energy 0.205535 Eh
Thermal correction to Enthalpy 0.206480 Eh
Thermal correction to Gibbs Free Energy 0.147747 Eh
Sum of electronic and zero-point Energies -1587.740980 Eh
Sum of electronic and thermal Energies -1587.725993 Eh
Sum of electronic and thermal Enthalpies -1587.725049 Eh
Sum of electronic and thermal Free Energies -1587.783781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3443 -2.0270 -0.0001 3.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8333 -116.5168 -121.2692 6.7501 0.0004 0.0002

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