GENERAL INFO

Title: 000186992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 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: -944.992125951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 1.7846 -1.2339 2.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0611 -108.2367 -133.4540 8.8699 1.4497 -6.1354

JOB |

Energies

Energy Value Units
SCF Done: -944.992120338 Eh
Zero-point correction 0.288483 Eh
Thermal correction to Energy 0.305981 Eh
Thermal correction to Enthalpy 0.306925 Eh
Thermal correction to Gibbs Free Energy 0.244029 Eh
Sum of electronic and zero-point Energies -944.703637 Eh
Sum of electronic and thermal Energies -944.686140 Eh
Sum of electronic and thermal Enthalpies -944.685195 Eh
Sum of electronic and thermal Free Energies -944.748091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4920 -1.7296 1.2978 2.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4179 -108.3454 -133.1457 -8.9179 -1.5805 -6.5007

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