GENERAL INFO

Title: 000053831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 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: -1279.98459924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4931 1.9181 2.4935 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6893 -114.6437 -116.4991 -1.8635 0.1704 0.8019

JOB |

Energies

Energy Value Units
SCF Done: -1279.98459240 Eh
Zero-point correction 0.228023 Eh
Thermal correction to Energy 0.245695 Eh
Thermal correction to Enthalpy 0.246639 Eh
Thermal correction to Gibbs Free Energy 0.180357 Eh
Sum of electronic and zero-point Energies -1279.756569 Eh
Sum of electronic and thermal Energies -1279.738897 Eh
Sum of electronic and thermal Enthalpies -1279.737953 Eh
Sum of electronic and thermal Free Energies -1279.804236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5813 -1.5655 2.5436 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8711 -115.1398 -116.2086 -2.2409 0.4209 -0.7656

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