GENERAL INFO

Title: 000181865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -1227.71319383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3665 -0.2085 0.0000 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8629 -105.5398 -135.4206 -2.0525 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1227.71315576 Eh
Zero-point correction 0.240427 Eh
Thermal correction to Energy 0.254905 Eh
Thermal correction to Enthalpy 0.255850 Eh
Thermal correction to Gibbs Free Energy 0.198699 Eh
Sum of electronic and zero-point Energies -1227.472729 Eh
Sum of electronic and thermal Energies -1227.458250 Eh
Sum of electronic and thermal Enthalpies -1227.457306 Eh
Sum of electronic and thermal Free Energies -1227.514457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3739 0.0975 0.0000 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3928 -105.3776 -135.4209 1.1607 0.0001 0.0002

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