GENERAL INFO

Title: 000118040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 F 1 N 2 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: -906.879273461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8928 0.6204 1.3325 4.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3801 -120.2578 -114.4023 1.4790 7.9482 -7.6094

JOB |

Energies

Energy Value Units
SCF Done: -906.879353132 Eh
Zero-point correction 0.360927 Eh
Thermal correction to Energy 0.381092 Eh
Thermal correction to Enthalpy 0.382036 Eh
Thermal correction to Gibbs Free Energy 0.311773 Eh
Sum of electronic and zero-point Energies -906.518426 Eh
Sum of electronic and thermal Energies -906.498261 Eh
Sum of electronic and thermal Enthalpies -906.497317 Eh
Sum of electronic and thermal Free Energies -906.567580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8063 -0.1637 -1.6741 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0910 -121.9759 -112.3702 -3.1350 -5.1418 -7.7179

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