GENERAL INFO

Title: 000108046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 F 2 N 4 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: -1191.51512006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0966 1.0089 0.0084 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7534 -137.9322 -148.3957 -9.1620 -1.8970 -3.3631

JOB |

Energies

Energy Value Units
SCF Done: -1191.51504514 Eh
Zero-point correction 0.377444 Eh
Thermal correction to Energy 0.399855 Eh
Thermal correction to Enthalpy 0.400800 Eh
Thermal correction to Gibbs Free Energy 0.323155 Eh
Sum of electronic and zero-point Energies -1191.137602 Eh
Sum of electronic and thermal Energies -1191.115190 Eh
Sum of electronic and thermal Enthalpies -1191.114246 Eh
Sum of electronic and thermal Free Energies -1191.191890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0989 -0.8941 0.4592 2.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7847 -137.3587 -148.9319 -7.1637 6.4081 -2.4229

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