GENERAL INFO

Title: 000051174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 F 3 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: -1526.22036569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7436 6.5835 1.6150 6.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0722 -189.7504 -192.3609 22.9454 6.9119 2.9098

JOB |

Energies

Energy Value Units
SCF Done: -1526.22033945 Eh
Zero-point correction 0.455613 Eh
Thermal correction to Energy 0.484479 Eh
Thermal correction to Enthalpy 0.485423 Eh
Thermal correction to Gibbs Free Energy 0.392035 Eh
Sum of electronic and zero-point Energies -1525.764726 Eh
Sum of electronic and thermal Energies -1525.735861 Eh
Sum of electronic and thermal Enthalpies -1525.734916 Eh
Sum of electronic and thermal Free Energies -1525.828304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6050 -6.4582 -2.1685 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8553 -191.4894 -192.3710 -22.2636 -8.8840 2.2199

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