GENERAL INFO

Title: 000114354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 F 1 N 1 O 2
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: -1235.97848567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 -0.2097 1.7815 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5788 -171.2405 -159.6044 2.9200 -5.6728 2.2180

JOB |

Energies

Energy Value Units
SCF Done: -1235.97844490 Eh
Zero-point correction 0.485537 Eh
Thermal correction to Energy 0.513146 Eh
Thermal correction to Enthalpy 0.514090 Eh
Thermal correction to Gibbs Free Energy 0.423855 Eh
Sum of electronic and zero-point Energies -1235.492907 Eh
Sum of electronic and thermal Energies -1235.465299 Eh
Sum of electronic and thermal Enthalpies -1235.464355 Eh
Sum of electronic and thermal Free Energies -1235.554590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7790 0.1791 -1.7053 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3256 -166.4110 -158.3571 -1.9222 -3.7425 2.6487

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