GENERAL INFO

Title: 000016889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1059.10180693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4159 -1.3827 2.1700 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0250 -143.3875 -139.1368 0.1839 1.6548 -9.9084

JOB |

Energies

Energy Value Units
SCF Done: -1059.10180830 Eh
Zero-point correction 0.387078 Eh
Thermal correction to Energy 0.408946 Eh
Thermal correction to Enthalpy 0.409890 Eh
Thermal correction to Gibbs Free Energy 0.330752 Eh
Sum of electronic and zero-point Energies -1058.714731 Eh
Sum of electronic and thermal Energies -1058.692863 Eh
Sum of electronic and thermal Enthalpies -1058.691919 Eh
Sum of electronic and thermal Free Energies -1058.771057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3881 1.0070 -2.3726 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0903 -146.4917 -136.1795 -0.2625 -1.3408 -8.5280

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