GENERAL INFO

Title: 000014376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9345
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: -909.374707534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 0.6492 1.5082 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8728 -101.5871 -115.3033 8.6916 -0.9096 7.8283

JOB |

Energies

Energy Value Units
SCF Done: -909.374672482 Eh
Zero-point correction 0.280901 Eh
Thermal correction to Energy 0.299504 Eh
Thermal correction to Enthalpy 0.300448 Eh
Thermal correction to Gibbs Free Energy 0.229353 Eh
Sum of electronic and zero-point Energies -909.093771 Eh
Sum of electronic and thermal Energies -909.075169 Eh
Sum of electronic and thermal Enthalpies -909.074225 Eh
Sum of electronic and thermal Free Energies -909.145320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2238 -0.7424 -1.4571 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3639 -99.8521 -116.3638 -8.1950 1.6580 7.0906

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