GENERAL INFO

Title: 000048900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 1 N 1 O 1
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: -657.747666856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8216 2.3512 3.6594 5.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0126 -82.9525 -89.5401 4.0189 3.3098 1.7905

JOB |

Energies

Energy Value Units
SCF Done: -657.747647827 Eh
Zero-point correction 0.249727 Eh
Thermal correction to Energy 0.264237 Eh
Thermal correction to Enthalpy 0.265181 Eh
Thermal correction to Gibbs Free Energy 0.206349 Eh
Sum of electronic and zero-point Energies -657.497921 Eh
Sum of electronic and thermal Energies -657.483411 Eh
Sum of electronic and thermal Enthalpies -657.482467 Eh
Sum of electronic and thermal Free Energies -657.541299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9839 -3.4614 -2.3822 5.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8899 -81.7481 -89.6455 -5.6507 -1.9747 -0.7838

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