GENERAL INFO

Title: 000260776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClO2
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: -1341.10270968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4602 -0.5840 -1.2120 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9384 -139.4208 -123.6994 0.7489 1.3844 3.1616

JOB |

Energies

Energy Value Units
SCF Done: -1341.10272496 Eh
Zero-point correction 0.261216 Eh
Thermal correction to Energy 0.279377 Eh
Thermal correction to Enthalpy 0.280321 Eh
Thermal correction to Gibbs Free Energy 0.211745 Eh
Sum of electronic and zero-point Energies -1340.841509 Eh
Sum of electronic and thermal Energies -1340.823348 Eh
Sum of electronic and thermal Enthalpies -1340.822404 Eh
Sum of electronic and thermal Free Energies -1340.890980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4247 -1.3700 0.1872 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5606 -123.2956 -139.7821 2.1923 -0.4729 2.0604

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