GENERAL INFO

Title: 000092584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 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: -1187.48529128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1262 4.2484 0.0000 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8268 -108.9228 -120.6777 7.7542 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1187.48524210 Eh
Zero-point correction 0.204141 Eh
Thermal correction to Energy 0.217583 Eh
Thermal correction to Enthalpy 0.218527 Eh
Thermal correction to Gibbs Free Energy 0.163737 Eh
Sum of electronic and zero-point Energies -1187.281101 Eh
Sum of electronic and thermal Energies -1187.267659 Eh
Sum of electronic and thermal Enthalpies -1187.266715 Eh
Sum of electronic and thermal Free Energies -1187.321505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2255 4.1498 0.0000 5.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8349 -108.3305 -120.6769 -6.0290 0.0006 0.0000

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