GENERAL INFO

Title: 000233841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3
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: -1280.01450669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0710 0.7273 0.0871 3.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3804 -129.3331 -117.8144 9.2232 -6.1785 2.0841

JOB |

Energies

Energy Value Units
SCF Done: -1280.01449112 Eh
Zero-point correction 0.225532 Eh
Thermal correction to Energy 0.243023 Eh
Thermal correction to Enthalpy 0.243967 Eh
Thermal correction to Gibbs Free Energy 0.177986 Eh
Sum of electronic and zero-point Energies -1279.788959 Eh
Sum of electronic and thermal Energies -1279.771468 Eh
Sum of electronic and thermal Enthalpies -1279.770524 Eh
Sum of electronic and thermal Free Energies -1279.836505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0889 -0.6479 -0.0954 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6475 -128.5700 -117.7748 -9.9903 7.0349 2.1284

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