GENERAL INFO

Title: 000037529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 2 N 1 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: -1181.50334459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1387 2.7915 -2.1117 4.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0956 -150.8899 -149.5808 -0.6763 11.2951 -6.0156

JOB |

Energies

Energy Value Units
SCF Done: -1181.50329161 Eh
Zero-point correction 0.418709 Eh
Thermal correction to Energy 0.442964 Eh
Thermal correction to Enthalpy 0.443908 Eh
Thermal correction to Gibbs Free Energy 0.360175 Eh
Sum of electronic and zero-point Energies -1181.084583 Eh
Sum of electronic and thermal Energies -1181.060328 Eh
Sum of electronic and thermal Enthalpies -1181.059384 Eh
Sum of electronic and thermal Free Energies -1181.143117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0886 2.7135 -2.2801 4.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1677 -152.2903 -149.2623 1.3583 11.1180 -5.7338

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