GENERAL INFO

Title: 000014705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 1 N 1 O 2
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: -1082.55792375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -2.5899 -0.2807 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3516 -141.8309 -143.5396 0.2281 -7.8750 0.5323

JOB |

Energies

Energy Value Units
SCF Done: -1082.55794088 Eh
Zero-point correction 0.439952 Eh
Thermal correction to Energy 0.464057 Eh
Thermal correction to Enthalpy 0.465002 Eh
Thermal correction to Gibbs Free Energy 0.383203 Eh
Sum of electronic and zero-point Energies -1082.117989 Eh
Sum of electronic and thermal Energies -1082.093884 Eh
Sum of electronic and thermal Enthalpies -1082.092939 Eh
Sum of electronic and thermal Free Energies -1082.174738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 -2.5927 -0.2837 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8606 -141.8493 -143.7441 -0.0825 -8.2628 0.5347

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