GENERAL INFO

Title: 000095326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1112.51141102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2317 4.4646 -0.2495 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2732 -100.1274 -111.9853 2.5445 -0.5131 -1.0170

JOB |

Energies

Energy Value Units
SCF Done: -1112.51139348 Eh
Zero-point correction 0.210932 Eh
Thermal correction to Energy 0.225546 Eh
Thermal correction to Enthalpy 0.226490 Eh
Thermal correction to Gibbs Free Energy 0.165586 Eh
Sum of electronic and zero-point Energies -1112.300462 Eh
Sum of electronic and thermal Energies -1112.285848 Eh
Sum of electronic and thermal Enthalpies -1112.284904 Eh
Sum of electronic and thermal Free Energies -1112.345807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 4.4161 -0.0461 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1808 -99.0974 -112.0782 -0.6106 0.0551 0.1843

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