GENERAL INFO

Title: 000020034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 2 N 1 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: -909.374074209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -0.7557 0.8432 1.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2291 -104.2603 -104.6735 6.3645 -6.8037 15.5037

JOB |

Energies

Energy Value Units
SCF Done: -909.374028758 Eh
Zero-point correction 0.280748 Eh
Thermal correction to Energy 0.298502 Eh
Thermal correction to Enthalpy 0.299447 Eh
Thermal correction to Gibbs Free Energy 0.231621 Eh
Sum of electronic and zero-point Energies -909.093281 Eh
Sum of electronic and thermal Energies -909.075526 Eh
Sum of electronic and thermal Enthalpies -909.074582 Eh
Sum of electronic and thermal Free Energies -909.142408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 0.6922 0.8960 1.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3024 -101.9993 -106.9675 5.8602 7.4053 -15.3183

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