GENERAL INFO

Title: 000245482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13F3N2O2
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: -1213.70720537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5070 -8.0910 -3.1837 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3206 -138.6590 -144.3945 12.6063 3.1929 0.6050

JOB |

Energies

Energy Value Units
SCF Done: -1213.70722129 Eh
Zero-point correction 0.267819 Eh
Thermal correction to Energy 0.288946 Eh
Thermal correction to Enthalpy 0.289890 Eh
Thermal correction to Gibbs Free Energy 0.214124 Eh
Sum of electronic and zero-point Energies -1213.439403 Eh
Sum of electronic and thermal Energies -1213.418276 Eh
Sum of electronic and thermal Enthalpies -1213.417331 Eh
Sum of electronic and thermal Free Energies -1213.493097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4231 6.3696 2.8075 8.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7239 -141.0857 -144.4851 3.3439 -1.9604 -0.3584

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