GENERAL INFO

Title: 000247240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10ClNO2
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: -1355.93688925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1694 -5.6872 0.0112 7.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0217 -129.8266 -137.6646 10.7558 -0.0100 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1355.93688975 Eh
Zero-point correction 0.228074 Eh
Thermal correction to Energy 0.244649 Eh
Thermal correction to Enthalpy 0.245594 Eh
Thermal correction to Gibbs Free Energy 0.182644 Eh
Sum of electronic and zero-point Energies -1355.708816 Eh
Sum of electronic and thermal Energies -1355.692240 Eh
Sum of electronic and thermal Enthalpies -1355.691296 Eh
Sum of electronic and thermal Free Energies -1355.754246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1575 -5.6981 -0.0003 7.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4551 -129.9239 -137.6647 8.2588 -0.0043 0.0060

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