GENERAL INFO

Title: 000245481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F3N2O
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: -1061.23957045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1645 -2.3367 -1.6881 5.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7520 -89.6287 -128.1807 -0.5569 -0.9396 1.4800

JOB |

Energies

Energy Value Units
SCF Done: -1061.23955496 Eh
Zero-point correction 0.230708 Eh
Thermal correction to Energy 0.248498 Eh
Thermal correction to Enthalpy 0.249443 Eh
Thermal correction to Gibbs Free Energy 0.182313 Eh
Sum of electronic and zero-point Energies -1061.008847 Eh
Sum of electronic and thermal Energies -1060.991057 Eh
Sum of electronic and thermal Enthalpies -1060.990112 Eh
Sum of electronic and thermal Free Energies -1061.057242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4155 1.8353 -1.6696 5.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4259 -90.3795 -128.2256 -5.3106 1.3715 -1.2874

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