GENERAL INFO

Title: 000030546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20774
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: -1227.71934798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.8734 0.0000 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1635 -114.2878 -135.5371 -5.2202 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1227.71938574 Eh
Zero-point correction 0.241296 Eh
Thermal correction to Energy 0.255553 Eh
Thermal correction to Enthalpy 0.256497 Eh
Thermal correction to Gibbs Free Energy 0.200338 Eh
Sum of electronic and zero-point Energies -1227.478089 Eh
Sum of electronic and thermal Energies -1227.463833 Eh
Sum of electronic and thermal Enthalpies -1227.462888 Eh
Sum of electronic and thermal Free Energies -1227.519048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 -1.7767 0.0000 2.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8570 -112.4934 -135.5368 5.3707 0.0003 -0.0005

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