GENERAL INFO

Title: 000172421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 F 3 N 1 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: -1472.09346637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2106 2.8567 -0.3940 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2341 -192.1043 -184.1514 11.2028 1.9127 11.0014

JOB |

Energies

Energy Value Units
SCF Done: -1472.09346540 Eh
Zero-point correction 0.460005 Eh
Thermal correction to Energy 0.488975 Eh
Thermal correction to Enthalpy 0.489919 Eh
Thermal correction to Gibbs Free Energy 0.393880 Eh
Sum of electronic and zero-point Energies -1471.633461 Eh
Sum of electronic and thermal Energies -1471.604491 Eh
Sum of electronic and thermal Enthalpies -1471.603547 Eh
Sum of electronic and thermal Free Energies -1471.699586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -2.8728 -0.2376 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5108 -193.4578 -182.7720 10.2245 -0.3547 -10.8213

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