GENERAL INFO

Title: 000146121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 3 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.11795956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4555 0.2594 0.1979 0.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4596 -114.6933 -87.6890 1.6097 -0.3976 1.1686

JOB |

Energies

Energy Value Units
SCF Done: -1058.11797541 Eh
Zero-point correction 0.186555 Eh
Thermal correction to Energy 0.203618 Eh
Thermal correction to Enthalpy 0.204562 Eh
Thermal correction to Gibbs Free Energy 0.139554 Eh
Sum of electronic and zero-point Energies -1057.931421 Eh
Sum of electronic and thermal Energies -1057.914358 Eh
Sum of electronic and thermal Enthalpies -1057.913414 Eh
Sum of electronic and thermal Free Energies -1057.978421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6781 0.2526 -0.6268 0.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4572 -87.6916 -114.5667 1.0713 -1.9876 1.4318

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