GENERAL INFO

Title: 000072866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45461
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: -1187.48445089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 3.0255 0.0001 3.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5912 -108.7190 -120.6939 13.8821 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1187.48446613 Eh
Zero-point correction 0.204223 Eh
Thermal correction to Energy 0.217681 Eh
Thermal correction to Enthalpy 0.218626 Eh
Thermal correction to Gibbs Free Energy 0.163823 Eh
Sum of electronic and zero-point Energies -1187.280243 Eh
Sum of electronic and thermal Energies -1187.266785 Eh
Sum of electronic and thermal Enthalpies -1187.265840 Eh
Sum of electronic and thermal Free Energies -1187.320643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 -3.0024 -0.0001 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8683 -106.1079 -120.6942 -14.8847 0.0000 -0.0002

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