GENERAL INFO

Title: 000037518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1252.89033227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6102 3.9993 -0.2437 8.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0340 -138.9092 -144.0572 -5.7225 2.8594 4.0323

JOB |

Energies

Energy Value Units
SCF Done: -1252.89023735 Eh
Zero-point correction 0.294476 Eh
Thermal correction to Energy 0.317058 Eh
Thermal correction to Enthalpy 0.318002 Eh
Thermal correction to Gibbs Free Energy 0.239355 Eh
Sum of electronic and zero-point Energies -1252.595761 Eh
Sum of electronic and thermal Energies -1252.573180 Eh
Sum of electronic and thermal Enthalpies -1252.572236 Eh
Sum of electronic and thermal Free Energies -1252.650883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6382 -3.9469 -0.2325 8.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6248 -139.6031 -143.2495 5.6885 -2.4569 4.2574

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