GENERAL INFO

Title: 000294666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClO
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: -1265.94176069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4269 1.8344 1.6335 4.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0699 -121.0756 -132.1396 0.4891 -1.8661 7.7973

JOB |

Energies

Energy Value Units
SCF Done: -1265.94173917 Eh
Zero-point correction 0.257091 Eh
Thermal correction to Energy 0.273487 Eh
Thermal correction to Enthalpy 0.274431 Eh
Thermal correction to Gibbs Free Energy 0.211045 Eh
Sum of electronic and zero-point Energies -1265.684648 Eh
Sum of electronic and thermal Energies -1265.668252 Eh
Sum of electronic and thermal Enthalpies -1265.667308 Eh
Sum of electronic and thermal Free Energies -1265.730694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1852 2.7421 -0.3395 4.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7077 -117.1555 -136.2446 1.5675 -1.3948 1.1773

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