GENERAL INFO

Title: 000025950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1074.47513282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4180 2.0330 0.3835 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5377 -106.1213 -101.5284 6.3965 -9.5911 3.2395

JOB |

Energies

Energy Value Units
SCF Done: -1074.47517257 Eh
Zero-point correction 0.204912 Eh
Thermal correction to Energy 0.219129 Eh
Thermal correction to Enthalpy 0.220073 Eh
Thermal correction to Gibbs Free Energy 0.160847 Eh
Sum of electronic and zero-point Energies -1074.270261 Eh
Sum of electronic and thermal Energies -1074.256044 Eh
Sum of electronic and thermal Enthalpies -1074.255099 Eh
Sum of electronic and thermal Free Energies -1074.314325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3194 -1.7284 1.2495 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7457 -107.6422 -100.4298 11.0439 5.4193 0.1916

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