GENERAL INFO

Title: 000130534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 F 3 N 2 O 4
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: -1638.69547498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6536 -2.4457 -1.1046 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4570 -197.8344 -192.0567 12.2905 -0.3688 14.4162

JOB |

Energies

Energy Value Units
SCF Done: -1638.69543706 Eh
Zero-point correction 0.470076 Eh
Thermal correction to Energy 0.502833 Eh
Thermal correction to Enthalpy 0.503778 Eh
Thermal correction to Gibbs Free Energy 0.401710 Eh
Sum of electronic and zero-point Energies -1638.225361 Eh
Sum of electronic and thermal Energies -1638.192604 Eh
Sum of electronic and thermal Enthalpies -1638.191659 Eh
Sum of electronic and thermal Free Energies -1638.293727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 2.8075 -0.8725 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3604 -197.5369 -195.8274 9.2157 1.7872 -14.0062

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