GENERAL INFO

Title: 000211926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29FN2O4
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: -1402.23709802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 1.1470 -0.4127 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5476 -178.1849 -169.9098 -12.4626 -3.6857 -8.3866

JOB |

Energies

Energy Value Units
SCF Done: -1402.23699025 Eh
Zero-point correction 0.481011 Eh
Thermal correction to Energy 0.511162 Eh
Thermal correction to Enthalpy 0.512106 Eh
Thermal correction to Gibbs Free Energy 0.415211 Eh
Sum of electronic and zero-point Energies -1401.755979 Eh
Sum of electronic and thermal Energies -1401.725828 Eh
Sum of electronic and thermal Enthalpies -1401.724884 Eh
Sum of electronic and thermal Free Energies -1401.821779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9338 -0.7832 -0.5394 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4999 -183.3876 -163.6250 -12.2354 -1.7236 3.2126

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