GENERAL INFO

Title: 000034065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21475
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: -1059.09858603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6838 -0.6378 1.1835 1.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4071 -145.5943 -138.9016 0.3044 1.7528 6.1084

JOB |

Energies

Energy Value Units
SCF Done: -1059.09868838 Eh
Zero-point correction 0.386904 Eh
Thermal correction to Energy 0.408762 Eh
Thermal correction to Enthalpy 0.409707 Eh
Thermal correction to Gibbs Free Energy 0.333022 Eh
Sum of electronic and zero-point Energies -1058.711785 Eh
Sum of electronic and thermal Energies -1058.689926 Eh
Sum of electronic and thermal Enthalpies -1058.688982 Eh
Sum of electronic and thermal Free Energies -1058.765666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 -0.4064 -1.2833 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3945 -143.2812 -141.2253 -0.9324 1.9444 -6.8525

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