GENERAL INFO

Title: 000295150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10FNO3
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: -918.668994765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6113 -0.6287 1.1982 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4644 -102.0467 -111.9718 -1.9232 -5.3130 -4.6877

JOB |

Energies

Energy Value Units
SCF Done: -918.669010112 Eh
Zero-point correction 0.210283 Eh
Thermal correction to Energy 0.225889 Eh
Thermal correction to Enthalpy 0.226833 Eh
Thermal correction to Gibbs Free Energy 0.165821 Eh
Sum of electronic and zero-point Energies -918.458727 Eh
Sum of electronic and thermal Energies -918.443121 Eh
Sum of electronic and thermal Enthalpies -918.442177 Eh
Sum of electronic and thermal Free Energies -918.503189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 1.2970 -0.2927 2.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8071 -102.0619 -112.8324 -1.7570 2.9644 4.6320

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