GENERAL INFO

Title: 000053792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 2 N 3 O 1
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: -1330.10588531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6816 0.3138 0.3755 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3794 -178.4664 -173.4575 15.1471 15.1887 3.0999

JOB |

Energies

Energy Value Units
SCF Done: -1330.10572566 Eh
Zero-point correction 0.457842 Eh
Thermal correction to Energy 0.484112 Eh
Thermal correction to Enthalpy 0.485056 Eh
Thermal correction to Gibbs Free Energy 0.399379 Eh
Sum of electronic and zero-point Energies -1329.647883 Eh
Sum of electronic and thermal Energies -1329.621613 Eh
Sum of electronic and thermal Enthalpies -1329.620669 Eh
Sum of electronic and thermal Free Energies -1329.706347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7091 0.1884 0.3296 1.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7859 -180.8193 -174.3125 15.7342 14.5341 1.8756

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