GENERAL INFO

Title: 000025301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 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: -1280.94674014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2821 -0.7809 1.6910 2.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8451 -105.2105 -108.7194 -3.5378 -5.6815 -8.6255

JOB |

Energies

Energy Value Units
SCF Done: -1280.94676172 Eh
Zero-point correction 0.234188 Eh
Thermal correction to Energy 0.252637 Eh
Thermal correction to Enthalpy 0.253581 Eh
Thermal correction to Gibbs Free Energy 0.185413 Eh
Sum of electronic and zero-point Energies -1280.712574 Eh
Sum of electronic and thermal Energies -1280.694125 Eh
Sum of electronic and thermal Enthalpies -1280.693181 Eh
Sum of electronic and thermal Free Energies -1280.761349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1826 -0.8287 -1.7392 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9286 -104.3492 -108.9944 2.9132 -4.6207 7.9921

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