GENERAL INFO

Title: 000289440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO2
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: -1203.65869236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1923 1.2617 -0.3354 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0169 -112.2884 -106.4729 -4.7252 -0.1907 1.5888

JOB |

Energies

Energy Value Units
SCF Done: -1203.65869499 Eh
Zero-point correction 0.203122 Eh
Thermal correction to Energy 0.218223 Eh
Thermal correction to Enthalpy 0.219167 Eh
Thermal correction to Gibbs Free Energy 0.157734 Eh
Sum of electronic and zero-point Energies -1203.455573 Eh
Sum of electronic and thermal Energies -1203.440472 Eh
Sum of electronic and thermal Enthalpies -1203.439528 Eh
Sum of electronic and thermal Free Energies -1203.500961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 -0.3243 1.2543 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7127 -106.4325 -112.2494 -0.7749 4.5247 1.3532

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