GENERAL INFO

Title: 000159004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 F 3
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: -1107.44741793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7883 -1.8986 0.0716 5.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3164 -120.4215 -144.7519 9.9516 0.0565 -1.7954

JOB |

Energies

Energy Value Units
SCF Done: -1107.44739983 Eh
Zero-point correction 0.295507 Eh
Thermal correction to Energy 0.314987 Eh
Thermal correction to Enthalpy 0.315931 Eh
Thermal correction to Gibbs Free Energy 0.246988 Eh
Sum of electronic and zero-point Energies -1107.151893 Eh
Sum of electronic and thermal Energies -1107.132413 Eh
Sum of electronic and thermal Enthalpies -1107.131469 Eh
Sum of electronic and thermal Free Energies -1107.200411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8155 1.8302 -0.0117 5.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8487 -119.8601 -144.8599 -8.9811 -0.5784 -0.6223

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