GENERAL INFO

Title: 000282432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191255
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: -941.644687215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 -5.0601 1.2238 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6178 -115.3139 -119.1030 -12.3415 11.1792 8.4577

JOB |

Energies

Energy Value Units
SCF Done: -941.644685087 Eh
Zero-point correction 0.236323 Eh
Thermal correction to Energy 0.251910 Eh
Thermal correction to Enthalpy 0.252855 Eh
Thermal correction to Gibbs Free Energy 0.192645 Eh
Sum of electronic and zero-point Energies -941.408362 Eh
Sum of electronic and thermal Energies -941.392775 Eh
Sum of electronic and thermal Enthalpies -941.391830 Eh
Sum of electronic and thermal Free Energies -941.452040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 5.0444 -1.2153 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4921 -114.8901 -118.6332 12.3519 -11.0863 8.0601

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