GENERAL INFO

Title: 000003032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1663.76960322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5691 7.3608 -0.2169 10.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3324 -159.0853 -131.9007 -22.3854 0.4107 2.6148

JOB |

Energies

Energy Value Units
SCF Done: -1663.76952783 Eh
Zero-point correction 0.201112 Eh
Thermal correction to Energy 0.217729 Eh
Thermal correction to Enthalpy 0.218673 Eh
Thermal correction to Gibbs Free Energy 0.155346 Eh
Sum of electronic and zero-point Energies -1663.568416 Eh
Sum of electronic and thermal Energies -1663.551799 Eh
Sum of electronic and thermal Enthalpies -1663.550854 Eh
Sum of electronic and thermal Free Energies -1663.614182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5085 -7.6805 1.1068 10.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8832 -162.7442 -131.7503 -21.4403 3.5897 3.2498

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