GENERAL INFO

Title: 000132998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 1 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: -1383.88577565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5890 -0.7761 -2.9111 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8421 -185.1172 -165.8099 -8.1767 -5.5399 -7.8839

JOB |

Energies

Energy Value Units
SCF Done: -1383.88570845 Eh
Zero-point correction 0.450643 Eh
Thermal correction to Energy 0.477407 Eh
Thermal correction to Enthalpy 0.478351 Eh
Thermal correction to Gibbs Free Energy 0.392346 Eh
Sum of electronic and zero-point Energies -1383.435065 Eh
Sum of electronic and thermal Energies -1383.408301 Eh
Sum of electronic and thermal Enthalpies -1383.407357 Eh
Sum of electronic and thermal Free Energies -1383.493362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 -0.3000 3.0263 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3153 -182.3646 -169.1510 7.8131 -4.9306 10.3969

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