GENERAL INFO

Title: 000142450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 F 1 N 1 P 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: -1539.21530744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 -0.0422 -3.1341 3.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8661 -170.1357 -186.0813 0.8513 1.7260 4.8883

JOB |

Energies

Energy Value Units
SCF Done: -1539.21528244 Eh
Zero-point correction 0.461022 Eh
Thermal correction to Energy 0.489316 Eh
Thermal correction to Enthalpy 0.490260 Eh
Thermal correction to Gibbs Free Energy 0.400905 Eh
Sum of electronic and zero-point Energies -1538.754260 Eh
Sum of electronic and thermal Energies -1538.725966 Eh
Sum of electronic and thermal Enthalpies -1538.725022 Eh
Sum of electronic and thermal Free Energies -1538.814378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0366 0.3182 2.9933 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3738 -166.7089 -187.6914 -0.0411 0.7356 -3.5336

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