GENERAL INFO

Title: 000040131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 2 N 1 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: -1371.01259228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5615 1.6475 -2.0225 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2810 -184.9618 -168.4315 -5.0690 -12.6664 -3.2246

JOB |

Energies

Energy Value Units
SCF Done: -1371.01255725 Eh
Zero-point correction 0.454955 Eh
Thermal correction to Energy 0.481800 Eh
Thermal correction to Enthalpy 0.482744 Eh
Thermal correction to Gibbs Free Energy 0.393967 Eh
Sum of electronic and zero-point Energies -1370.557602 Eh
Sum of electronic and thermal Energies -1370.530758 Eh
Sum of electronic and thermal Enthalpies -1370.529813 Eh
Sum of electronic and thermal Free Energies -1370.618590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6046 -1.4054 2.1269 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6462 -185.6615 -168.2621 4.6564 12.5329 -2.5920

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