GENERAL INFO

Title: 000039558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 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: -1266.97385472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 2.1530 -1.5863 3.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8143 -123.2870 -141.8761 -7.5384 4.8864 7.7239

JOB |

Energies

Energy Value Units
SCF Done: -1266.97380066 Eh
Zero-point correction 0.269621 Eh
Thermal correction to Energy 0.285292 Eh
Thermal correction to Enthalpy 0.286236 Eh
Thermal correction to Gibbs Free Energy 0.226006 Eh
Sum of electronic and zero-point Energies -1266.704180 Eh
Sum of electronic and thermal Energies -1266.688509 Eh
Sum of electronic and thermal Enthalpies -1266.687565 Eh
Sum of electronic and thermal Free Energies -1266.747794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 1.9169 -1.4732 3.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8484 -120.2444 -140.9497 -7.9937 5.8613 6.9764

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