GENERAL INFO

Title: 000033226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1
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: -1074.26775230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7869 -0.2997 -0.0001 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6785 -86.3533 -111.2723 -2.0277 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1074.26779021 Eh
Zero-point correction 0.193798 Eh
Thermal correction to Energy 0.205615 Eh
Thermal correction to Enthalpy 0.206559 Eh
Thermal correction to Gibbs Free Energy 0.155699 Eh
Sum of electronic and zero-point Energies -1074.073992 Eh
Sum of electronic and thermal Energies -1074.062175 Eh
Sum of electronic and thermal Enthalpies -1074.061231 Eh
Sum of electronic and thermal Free Energies -1074.112091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8003 0.2063 0.0001 1.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5666 -86.1605 -111.2731 1.1112 -0.0004 0.0004

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