GENERAL INFO

Title: 000168180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103129
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: -1280.06566802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5849 5.4627 -1.0547 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7493 -111.2728 -111.0264 1.6197 -6.6512 2.7987

JOB |

Energies

Energy Value Units
SCF Done: -1280.06563123 Eh
Zero-point correction 0.227403 Eh
Thermal correction to Energy 0.243807 Eh
Thermal correction to Enthalpy 0.244751 Eh
Thermal correction to Gibbs Free Energy 0.182361 Eh
Sum of electronic and zero-point Energies -1279.838228 Eh
Sum of electronic and thermal Energies -1279.821825 Eh
Sum of electronic and thermal Enthalpies -1279.820880 Eh
Sum of electronic and thermal Free Energies -1279.883270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3718 5.3960 1.4276 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9722 -110.8480 -111.3689 -3.3092 -6.8780 -3.2109

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