GENERAL INFO

Title: 000075590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1277.68809235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9197 0.8945 -0.0024 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1724 -116.4072 -118.7662 -7.9509 -0.0048 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -1277.68807860 Eh
Zero-point correction 0.186909 Eh
Thermal correction to Energy 0.201918 Eh
Thermal correction to Enthalpy 0.202862 Eh
Thermal correction to Gibbs Free Energy 0.144634 Eh
Sum of electronic and zero-point Energies -1277.501169 Eh
Sum of electronic and thermal Energies -1277.486161 Eh
Sum of electronic and thermal Enthalpies -1277.485216 Eh
Sum of electronic and thermal Free Energies -1277.543444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -0.7622 -0.0027 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8656 -115.2721 -118.7670 -10.1714 0.0051 0.0179

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