GENERAL INFO

Title: 000090633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 O 3
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: -1738.18191223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2648 1.0914 0.0036 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4502 -137.0243 -128.3554 -12.3499 -0.0122 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1738.18191424 Eh
Zero-point correction 0.194020 Eh
Thermal correction to Energy 0.211219 Eh
Thermal correction to Enthalpy 0.212163 Eh
Thermal correction to Gibbs Free Energy 0.146742 Eh
Sum of electronic and zero-point Energies -1737.987894 Eh
Sum of electronic and thermal Energies -1737.970695 Eh
Sum of electronic and thermal Enthalpies -1737.969751 Eh
Sum of electronic and thermal Free Energies -1738.035172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2429 -0.0018 -1.1736 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4490 -128.3555 -137.4912 0.0082 -12.0592 0.0034

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