GENERAL INFO

Title: 000285012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10FNO2
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: -995.668346348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8962 3.2449 0.0008 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2612 -128.7083 -129.6962 -25.1073 -0.0073 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -995.668386865 Eh
Zero-point correction 0.230681 Eh
Thermal correction to Energy 0.245845 Eh
Thermal correction to Enthalpy 0.246789 Eh
Thermal correction to Gibbs Free Energy 0.188224 Eh
Sum of electronic and zero-point Energies -995.437706 Eh
Sum of electronic and thermal Energies -995.422542 Eh
Sum of electronic and thermal Enthalpies -995.421597 Eh
Sum of electronic and thermal Free Energies -995.480163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0203 -3.1296 0.0008 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1500 -126.5731 -129.6979 -25.4353 0.0073 -0.0014

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