GENERAL INFO

Title: 000006156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1046.67567667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 0.0322 -1.9477 2.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0554 -152.1179 -142.1586 -0.5673 1.8832 -3.7178

JOB |

Energies

Energy Value Units
SCF Done: -1046.67566693 Eh
Zero-point correction 0.466719 Eh
Thermal correction to Energy 0.489745 Eh
Thermal correction to Enthalpy 0.490689 Eh
Thermal correction to Gibbs Free Energy 0.412641 Eh
Sum of electronic and zero-point Energies -1046.208948 Eh
Sum of electronic and thermal Energies -1046.185922 Eh
Sum of electronic and thermal Enthalpies -1046.184978 Eh
Sum of electronic and thermal Free Energies -1046.263026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9861 0.1357 1.9152 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4653 -152.4838 -141.6484 0.3895 -1.7688 -3.1719

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