GENERAL INFO

Title: 000009810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 1 N 3
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: -884.619377583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2150 0.3662 -0.3003 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0421 -111.8185 -117.4585 6.8980 -5.3797 6.4842

JOB |

Energies

Energy Value Units
SCF Done: -884.619371620 Eh
Zero-point correction 0.329851 Eh
Thermal correction to Energy 0.349162 Eh
Thermal correction to Enthalpy 0.350106 Eh
Thermal correction to Gibbs Free Energy 0.278863 Eh
Sum of electronic and zero-point Energies -884.289521 Eh
Sum of electronic and thermal Energies -884.270209 Eh
Sum of electronic and thermal Enthalpies -884.269265 Eh
Sum of electronic and thermal Free Energies -884.340508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 -1.0114 -0.0491 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4298 -110.2201 -118.6512 -3.4708 7.0296 5.9135

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