GENERAL INFO

Title: 000210482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 N 2 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: -1251.98054085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 0.5271 0.3761 2.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9194 -163.4648 -164.1483 -3.7057 7.6351 -3.2612

JOB |

Energies

Energy Value Units
SCF Done: -1251.98051001 Eh
Zero-point correction 0.473671 Eh
Thermal correction to Energy 0.501137 Eh
Thermal correction to Enthalpy 0.502082 Eh
Thermal correction to Gibbs Free Energy 0.408500 Eh
Sum of electronic and zero-point Energies -1251.506839 Eh
Sum of electronic and thermal Energies -1251.479373 Eh
Sum of electronic and thermal Enthalpies -1251.478428 Eh
Sum of electronic and thermal Free Energies -1251.572010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8356 0.3869 0.4805 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7665 -163.3080 -165.9256 -9.3829 0.9047 -2.1564

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