GENERAL INFO

Title: 000090118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 3 N 1 O 3
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: -1161.01838167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4729 -0.7284 2.1029 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5750 -128.0108 -121.8513 -19.3621 6.0510 2.3874

JOB |

Energies

Energy Value Units
SCF Done: -1161.01829033 Eh
Zero-point correction 0.310982 Eh
Thermal correction to Energy 0.332503 Eh
Thermal correction to Enthalpy 0.333447 Eh
Thermal correction to Gibbs Free Energy 0.256240 Eh
Sum of electronic and zero-point Energies -1160.707308 Eh
Sum of electronic and thermal Energies -1160.685788 Eh
Sum of electronic and thermal Enthalpies -1160.684844 Eh
Sum of electronic and thermal Free Energies -1160.762050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5249 -0.7882 2.0435 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4153 -129.6285 -121.0391 -20.4042 4.5996 1.8044

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