GENERAL INFO

Title: 000013333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 N 2 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: -1174.66559135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 0.4557 -2.4372 2.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0067 -149.5864 -150.4125 -8.5161 -4.4389 -3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1174.66546624 Eh
Zero-point correction 0.440239 Eh
Thermal correction to Energy 0.464716 Eh
Thermal correction to Enthalpy 0.465660 Eh
Thermal correction to Gibbs Free Energy 0.383986 Eh
Sum of electronic and zero-point Energies -1174.225228 Eh
Sum of electronic and thermal Energies -1174.200750 Eh
Sum of electronic and thermal Enthalpies -1174.199806 Eh
Sum of electronic and thermal Free Energies -1174.281481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 -1.0100 2.2640 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9666 -147.9224 -152.0542 7.4002 6.3673 -3.2376

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