GENERAL INFO

Title: 000210454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122279
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: -1251.97107807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 1.1676 -0.5970 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5879 -164.1311 -166.6821 -4.7386 7.6965 2.2281

JOB |

Energies

Energy Value Units
SCF Done: -1251.97110517 Eh
Zero-point correction 0.473709 Eh
Thermal correction to Energy 0.501084 Eh
Thermal correction to Enthalpy 0.502028 Eh
Thermal correction to Gibbs Free Energy 0.411464 Eh
Sum of electronic and zero-point Energies -1251.497396 Eh
Sum of electronic and thermal Energies -1251.470021 Eh
Sum of electronic and thermal Enthalpies -1251.469077 Eh
Sum of electronic and thermal Free Energies -1251.559641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 -1.1973 -0.0907 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1404 -165.3979 -164.1456 7.1937 -4.3254 2.0871

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