GENERAL INFO

Title: 000250769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl
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: -1228.85954645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8793 1.0048 -1.4075 1.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1992 -118.8310 -134.9173 2.4268 -3.0764 -1.9770

JOB |

Energies

Energy Value Units
SCF Done: -1228.85955379 Eh
Zero-point correction 0.260017 Eh
Thermal correction to Energy 0.276048 Eh
Thermal correction to Enthalpy 0.276992 Eh
Thermal correction to Gibbs Free Energy 0.215465 Eh
Sum of electronic and zero-point Energies -1228.599536 Eh
Sum of electronic and thermal Energies -1228.583506 Eh
Sum of electronic and thermal Enthalpies -1228.582562 Eh
Sum of electronic and thermal Free Energies -1228.644088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 1.5100 1.1129 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0289 -115.9459 -134.5831 -6.0306 -3.1480 -1.2000

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