GENERAL INFO

Title: 000038067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 3 N 2 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: -1065.99195936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3933 1.3734 0.1675 7.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6953 -118.8532 -124.1799 -9.7334 -9.9749 -4.4267

JOB |

Energies

Energy Value Units
SCF Done: -1065.99189927 Eh
Zero-point correction 0.320540 Eh
Thermal correction to Energy 0.340710 Eh
Thermal correction to Enthalpy 0.341655 Eh
Thermal correction to Gibbs Free Energy 0.266993 Eh
Sum of electronic and zero-point Energies -1065.671360 Eh
Sum of electronic and thermal Energies -1065.651189 Eh
Sum of electronic and thermal Enthalpies -1065.650245 Eh
Sum of electronic and thermal Free Energies -1065.724907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3767 1.4143 -0.3964 7.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4330 -119.9083 -122.2455 -10.5456 -6.4262 -4.2381

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