GENERAL INFO

Title: 000267724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClO2
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: -1418.37765946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 -1.8536 -0.6200 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0425 -131.0448 -152.1587 -18.9368 -4.8191 -9.2280

JOB |

Energies

Energy Value Units
SCF Done: -1418.37774682 Eh
Zero-point correction 0.293707 Eh
Thermal correction to Energy 0.314228 Eh
Thermal correction to Enthalpy 0.315172 Eh
Thermal correction to Gibbs Free Energy 0.241534 Eh
Sum of electronic and zero-point Energies -1418.084040 Eh
Sum of electronic and thermal Energies -1418.063519 Eh
Sum of electronic and thermal Enthalpies -1418.062575 Eh
Sum of electronic and thermal Free Energies -1418.136213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7681 -1.7175 -0.0164 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1501 -146.7384 -142.8060 19.3379 4.2094 11.8407

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