GENERAL INFO

Title: 000285363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3N2O2
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: -1137.50756576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7070 -2.2973 1.1094 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5738 -121.4292 -131.4257 -5.6129 4.4387 7.0041

JOB |

Energies

Energy Value Units
SCF Done: -1137.50755508 Eh
Zero-point correction 0.255364 Eh
Thermal correction to Energy 0.275233 Eh
Thermal correction to Enthalpy 0.276177 Eh
Thermal correction to Gibbs Free Energy 0.202897 Eh
Sum of electronic and zero-point Energies -1137.252191 Eh
Sum of electronic and thermal Energies -1137.232322 Eh
Sum of electronic and thermal Enthalpies -1137.231378 Eh
Sum of electronic and thermal Free Energies -1137.304658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8060 2.2068 -1.1366 3.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6353 -120.3573 -131.5650 5.4379 -4.7077 6.5041

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