GENERAL INFO

Title: 000108391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 2 O 2
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: -1017.71029394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 0.2181 -4.1246 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3746 -121.1586 -133.1423 -14.3628 10.0269 2.5900

JOB |

Energies

Energy Value Units
SCF Done: -1017.71019265 Eh
Zero-point correction 0.327839 Eh
Thermal correction to Energy 0.348996 Eh
Thermal correction to Enthalpy 0.349941 Eh
Thermal correction to Gibbs Free Energy 0.274412 Eh
Sum of electronic and zero-point Energies -1017.382354 Eh
Sum of electronic and thermal Energies -1017.361196 Eh
Sum of electronic and thermal Enthalpies -1017.360252 Eh
Sum of electronic and thermal Free Energies -1017.435781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2610 0.4891 4.1160 4.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3679 -123.3653 -132.2509 15.1571 9.4864 -2.7153

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