GENERAL INFO

Title: 000037531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 2 N 1 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: -1220.74108660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1495 -0.0336 1.5020 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2720 -165.2690 -152.9044 -12.4377 5.2488 2.2478

JOB |

Energies

Energy Value Units
SCF Done: -1220.74099596 Eh
Zero-point correction 0.445958 Eh
Thermal correction to Energy 0.471569 Eh
Thermal correction to Enthalpy 0.472514 Eh
Thermal correction to Gibbs Free Energy 0.384961 Eh
Sum of electronic and zero-point Energies -1220.295038 Eh
Sum of electronic and thermal Energies -1220.269426 Eh
Sum of electronic and thermal Enthalpies -1220.268482 Eh
Sum of electronic and thermal Free Energies -1220.356035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1074 -0.3245 1.5261 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4880 -165.6816 -152.6028 -13.7929 1.0296 -1.0312

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