GENERAL INFO

Title: 000032552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 F 2 N 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: -1184.83310474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9955 0.8807 0.0696 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8374 -180.3709 -158.4496 6.2943 -5.6600 1.4099

JOB |

Energies

Energy Value Units
SCF Done: -1184.83304415 Eh
Zero-point correction 0.469985 Eh
Thermal correction to Energy 0.495142 Eh
Thermal correction to Enthalpy 0.496086 Eh
Thermal correction to Gibbs Free Energy 0.414141 Eh
Sum of electronic and zero-point Energies -1184.363059 Eh
Sum of electronic and thermal Energies -1184.337902 Eh
Sum of electronic and thermal Enthalpies -1184.336958 Eh
Sum of electronic and thermal Free Energies -1184.418903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9869 -0.9117 0.0317 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7165 -180.3279 -158.1644 6.4668 5.3712 -0.5884

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