GENERAL INFO

Title: 000185297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 1 O 2
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: -1339.91206882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4765 3.2825 0.2170 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8171 -126.1084 -139.4728 11.1229 0.6833 0.4696

JOB |

Energies

Energy Value Units
SCF Done: -1339.91206456 Eh
Zero-point correction 0.240500 Eh
Thermal correction to Energy 0.257243 Eh
Thermal correction to Enthalpy 0.258187 Eh
Thermal correction to Gibbs Free Energy 0.194298 Eh
Sum of electronic and zero-point Energies -1339.671564 Eh
Sum of electronic and thermal Energies -1339.654822 Eh
Sum of electronic and thermal Enthalpies -1339.653878 Eh
Sum of electronic and thermal Free Energies -1339.717767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 -3.2979 0.0249 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8675 -125.7431 -139.4813 12.6459 -0.0386 0.2989

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