GENERAL INFO

Title: 000252707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11FO2
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: -941.646128875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -2.2556 6.6308 7.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7596 -113.9585 -129.3558 1.4681 11.8815 -0.5312

JOB |

Energies

Energy Value Units
SCF Done: -941.646153130 Eh
Zero-point correction 0.236063 Eh
Thermal correction to Energy 0.251726 Eh
Thermal correction to Enthalpy 0.252670 Eh
Thermal correction to Gibbs Free Energy 0.191264 Eh
Sum of electronic and zero-point Energies -941.410090 Eh
Sum of electronic and thermal Energies -941.394428 Eh
Sum of electronic and thermal Enthalpies -941.393483 Eh
Sum of electronic and thermal Free Energies -941.454889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4181 -6.7156 2.1458 7.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2653 -122.5810 -120.0157 -7.9350 8.0611 7.6645

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