GENERAL INFO

Title: 000207622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 F 1 N 2 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: -1254.15297467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2251 -0.3261 -1.5070 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4841 -167.5532 -168.4800 8.1818 5.7800 -8.3742

JOB |

Energies

Energy Value Units
SCF Done: -1254.15295514 Eh
Zero-point correction 0.509804 Eh
Thermal correction to Energy 0.535119 Eh
Thermal correction to Enthalpy 0.536063 Eh
Thermal correction to Gibbs Free Energy 0.453980 Eh
Sum of electronic and zero-point Energies -1253.643151 Eh
Sum of electronic and thermal Energies -1253.617836 Eh
Sum of electronic and thermal Enthalpies -1253.616892 Eh
Sum of electronic and thermal Free Energies -1253.698975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2186 0.3024 1.5343 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6705 -167.2672 -168.6988 -8.5203 -5.6839 -8.2137

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