GENERAL INFO

Title: 000019678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 F 1 N 1 O 3
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: -1160.08525778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1578 -1.6947 -1.7753 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2488 -146.1859 -155.3207 -19.9014 -3.5280 7.3759

JOB |

Energies

Energy Value Units
SCF Done: -1160.08526671 Eh
Zero-point correction 0.485129 Eh
Thermal correction to Energy 0.513325 Eh
Thermal correction to Enthalpy 0.514269 Eh
Thermal correction to Gibbs Free Energy 0.423183 Eh
Sum of electronic and zero-point Energies -1159.600138 Eh
Sum of electronic and thermal Energies -1159.571942 Eh
Sum of electronic and thermal Enthalpies -1159.570997 Eh
Sum of electronic and thermal Free Energies -1159.662083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 1.9820 1.4554 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8804 -146.5569 -157.7409 20.1444 0.2144 4.7990

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