GENERAL INFO

Title: 000003371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 N 1 O 2
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: -1043.05100257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0946 1.7672 -1.3161 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0652 -105.3530 -117.5311 9.8771 -6.8932 0.6762

JOB |

Energies

Energy Value Units
SCF Done: -1043.05097913 Eh
Zero-point correction 0.212001 Eh
Thermal correction to Energy 0.227985 Eh
Thermal correction to Enthalpy 0.228929 Eh
Thermal correction to Gibbs Free Energy 0.167486 Eh
Sum of electronic and zero-point Energies -1042.838978 Eh
Sum of electronic and thermal Energies -1042.822994 Eh
Sum of electronic and thermal Enthalpies -1042.822050 Eh
Sum of electronic and thermal Free Energies -1042.883493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1930 -1.5669 -1.3348 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6767 -103.9554 -117.7977 9.2217 6.7018 -0.5724

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