GENERAL INFO

Title: 000295307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO
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: -1360.47418149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0901 3.9831 -1.0341 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4057 -136.9073 -132.5223 -17.8370 4.7310 6.1395

JOB |

Energies

Energy Value Units
SCF Done: -1360.47408699 Eh
Zero-point correction 0.301389 Eh
Thermal correction to Energy 0.321093 Eh
Thermal correction to Enthalpy 0.322037 Eh
Thermal correction to Gibbs Free Energy 0.249396 Eh
Sum of electronic and zero-point Energies -1360.172698 Eh
Sum of electronic and thermal Energies -1360.152994 Eh
Sum of electronic and thermal Enthalpies -1360.152050 Eh
Sum of electronic and thermal Free Energies -1360.224691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9094 3.2383 -1.9979 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3023 -144.6842 -138.6549 1.8403 -2.0731 11.6497

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