GENERAL INFO

Title: 000179130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 O 1
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: -1344.39590096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 -0.6828 -3.6385 3.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3094 -133.7521 -143.6637 -6.5499 -11.8907 -5.7339

JOB |

Energies

Energy Value Units
SCF Done: -1344.39588464 Eh
Zero-point correction 0.311479 Eh
Thermal correction to Energy 0.331180 Eh
Thermal correction to Enthalpy 0.332125 Eh
Thermal correction to Gibbs Free Energy 0.262149 Eh
Sum of electronic and zero-point Energies -1344.084405 Eh
Sum of electronic and thermal Energies -1344.064704 Eh
Sum of electronic and thermal Enthalpies -1344.063760 Eh
Sum of electronic and thermal Free Energies -1344.133736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 0.0343 -3.6176 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9089 -129.9609 -142.3578 -5.2632 12.5240 0.5717

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