GENERAL INFO

Title: 000101289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1663.08141577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0875 0.9245 -0.0804 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0894 -112.6148 -124.8984 -1.2019 -1.4142 2.8444

JOB |

Energies

Energy Value Units
SCF Done: -1663.08140933 Eh
Zero-point correction 0.192882 Eh
Thermal correction to Energy 0.209749 Eh
Thermal correction to Enthalpy 0.210694 Eh
Thermal correction to Gibbs Free Energy 0.145362 Eh
Sum of electronic and zero-point Energies -1662.888528 Eh
Sum of electronic and thermal Energies -1662.871660 Eh
Sum of electronic and thermal Enthalpies -1662.870716 Eh
Sum of electronic and thermal Free Energies -1662.936048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0234 0.9368 -0.4980 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0805 -112.5251 -124.9898 -1.6638 -0.3684 -2.5955

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