GENERAL INFO

Title: 000149512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 O 2
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: -827.402025061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7913 3.1491 0.8811 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2366 -112.9324 -95.7724 -8.3672 -2.5987 -1.7057

JOB |

Energies

Energy Value Units
SCF Done: -827.402048740 Eh
Zero-point correction 0.215951 Eh
Thermal correction to Energy 0.230959 Eh
Thermal correction to Enthalpy 0.231903 Eh
Thermal correction to Gibbs Free Energy 0.170053 Eh
Sum of electronic and zero-point Energies -827.186098 Eh
Sum of electronic and thermal Energies -827.171090 Eh
Sum of electronic and thermal Enthalpies -827.170145 Eh
Sum of electronic and thermal Free Energies -827.231996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 -2.6345 -1.9398 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1155 -102.5407 -106.3928 -6.7459 -5.2998 -9.0868

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