GENERAL INFO

Title: 000003377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 F 2 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1314.47457063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4652 6.3806 0.6123 8.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1159 -136.9676 -141.3585 -0.2405 4.7890 3.7184

JOB |

Energies

Energy Value Units
SCF Done: -1314.47451715 Eh
Zero-point correction 0.481235 Eh
Thermal correction to Energy 0.508127 Eh
Thermal correction to Enthalpy 0.509071 Eh
Thermal correction to Gibbs Free Energy 0.419475 Eh
Sum of electronic and zero-point Energies -1313.993282 Eh
Sum of electronic and thermal Energies -1313.966390 Eh
Sum of electronic and thermal Enthalpies -1313.965446 Eh
Sum of electronic and thermal Free Energies -1314.055042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7531 -5.9629 -0.2576 8.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5897 -136.7856 -142.2987 0.5638 -2.3398 -3.1308

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