GENERAL INFO

Title: 000048902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30008
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: -657.735046165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0728 -2.6001 -1.0565 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3687 -85.8860 -83.4407 2.5527 4.5560 3.0433

JOB |

Energies

Energy Value Units
SCF Done: -657.735006825 Eh
Zero-point correction 0.249386 Eh
Thermal correction to Energy 0.264329 Eh
Thermal correction to Enthalpy 0.265273 Eh
Thermal correction to Gibbs Free Energy 0.205286 Eh
Sum of electronic and zero-point Energies -657.485621 Eh
Sum of electronic and thermal Energies -657.470678 Eh
Sum of electronic and thermal Enthalpies -657.469734 Eh
Sum of electronic and thermal Free Energies -657.529721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 2.9579 0.4616 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4408 -84.8697 -84.6354 -3.7252 -2.7800 3.4211

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