GENERAL INFO

Title: 000005073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 1 N 4 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: -1360.18452611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3124 -3.2224 1.5145 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0312 -178.6450 -175.6211 3.7009 0.5233 -2.3899

JOB |

Energies

Energy Value Units
SCF Done: -1360.18457603 Eh
Zero-point correction 0.464665 Eh
Thermal correction to Energy 0.490790 Eh
Thermal correction to Enthalpy 0.491735 Eh
Thermal correction to Gibbs Free Energy 0.404435 Eh
Sum of electronic and zero-point Energies -1359.719911 Eh
Sum of electronic and thermal Energies -1359.693786 Eh
Sum of electronic and thermal Enthalpies -1359.692841 Eh
Sum of electronic and thermal Free Energies -1359.780141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3272 2.8669 2.0643 7.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3316 -179.5563 -174.7984 3.4015 -0.0865 1.4730

Report data Creative Commons License
This HTML file Creative Commons License