GENERAL INFO

Title: 000119529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 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: -869.858854297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 0.2842 0.2924 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3637 -102.2456 -127.8276 -1.4060 -1.8839 -1.4598

JOB |

Energies

Energy Value Units
SCF Done: -869.858854574 Eh
Zero-point correction 0.284191 Eh
Thermal correction to Energy 0.300519 Eh
Thermal correction to Enthalpy 0.301463 Eh
Thermal correction to Gibbs Free Energy 0.241176 Eh
Sum of electronic and zero-point Energies -869.574663 Eh
Sum of electronic and thermal Energies -869.558336 Eh
Sum of electronic and thermal Enthalpies -869.557392 Eh
Sum of electronic and thermal Free Energies -869.617679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 -0.2654 0.2544 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0599 -102.1922 -127.7905 -1.2892 1.8253 0.8701

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