GENERAL INFO

Title: 000115423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 3 N 2 O 3
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: -1525.47365874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2972 -1.4115 -5.0190 6.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1363 -208.5981 -175.2481 -14.3284 4.1021 -5.8130

JOB |

Energies

Energy Value Units
SCF Done: -1525.47357966 Eh
Zero-point correction 0.461939 Eh
Thermal correction to Energy 0.492162 Eh
Thermal correction to Enthalpy 0.493106 Eh
Thermal correction to Gibbs Free Energy 0.394574 Eh
Sum of electronic and zero-point Energies -1525.011641 Eh
Sum of electronic and thermal Energies -1524.981417 Eh
Sum of electronic and thermal Enthalpies -1524.980473 Eh
Sum of electronic and thermal Free Energies -1525.079006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2086 1.9752 4.8845 6.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3327 -202.1439 -175.9463 7.4247 4.2696 -9.5228

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