GENERAL INFO

Title: 000147179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78217
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: -827.402001524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5912 3.1007 1.2156 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1029 -112.2753 -93.6224 -11.1394 -6.4849 1.0592

JOB |

Energies

Energy Value Units
SCF Done: -827.402011954 Eh
Zero-point correction 0.215905 Eh
Thermal correction to Energy 0.230931 Eh
Thermal correction to Enthalpy 0.231875 Eh
Thermal correction to Gibbs Free Energy 0.170144 Eh
Sum of electronic and zero-point Energies -827.186107 Eh
Sum of electronic and thermal Energies -827.171081 Eh
Sum of electronic and thermal Enthalpies -827.170137 Eh
Sum of electronic and thermal Free Energies -827.231868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 2.5938 -1.8231 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7075 -100.5727 -107.3927 -12.1433 4.5125 9.1124

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