GENERAL INFO

Title: 000209177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 1 N 3 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: -1116.75563202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9979 -4.0554 0.0653 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7397 -141.8021 -150.3627 -9.2886 8.0582 -1.7831

JOB |

Energies

Energy Value Units
SCF Done: -1116.75555133 Eh
Zero-point correction 0.444505 Eh
Thermal correction to Energy 0.469099 Eh
Thermal correction to Enthalpy 0.470043 Eh
Thermal correction to Gibbs Free Energy 0.387528 Eh
Sum of electronic and zero-point Energies -1116.311047 Eh
Sum of electronic and thermal Energies -1116.286452 Eh
Sum of electronic and thermal Enthalpies -1116.285508 Eh
Sum of electronic and thermal Free Energies -1116.368023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 4.2030 -0.2893 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9639 -144.0707 -149.3175 7.5240 -9.3592 -2.4927

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