GENERAL INFO

Title: 000088809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -911.263399988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5763 1.3506 2.6065 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4622 -113.2614 -117.5807 -2.5270 -2.6277 -4.5949

JOB |

Energies

Energy Value Units
SCF Done: -911.263412007 Eh
Zero-point correction 0.293205 Eh
Thermal correction to Energy 0.311934 Eh
Thermal correction to Enthalpy 0.312879 Eh
Thermal correction to Gibbs Free Energy 0.244797 Eh
Sum of electronic and zero-point Energies -910.970207 Eh
Sum of electronic and thermal Energies -910.951478 Eh
Sum of electronic and thermal Enthalpies -910.950533 Eh
Sum of electronic and thermal Free Energies -911.018615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7195 -1.5379 -2.4638 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9888 -113.2880 -117.0936 1.2971 4.0242 -4.3054

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