GENERAL INFO

Title: 000125564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 F 1 N 3
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: -1157.00532281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9682 -0.6174 -0.8391 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6730 -163.8008 -160.1989 -14.2374 0.9626 2.5412

JOB |

Energies

Energy Value Units
SCF Done: -1157.00527109 Eh
Zero-point correction 0.485267 Eh
Thermal correction to Energy 0.510361 Eh
Thermal correction to Enthalpy 0.511305 Eh
Thermal correction to Gibbs Free Energy 0.428531 Eh
Sum of electronic and zero-point Energies -1156.520005 Eh
Sum of electronic and thermal Energies -1156.494910 Eh
Sum of electronic and thermal Enthalpies -1156.493966 Eh
Sum of electronic and thermal Free Energies -1156.576740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9745 0.6868 0.7650 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2875 -162.8975 -160.7322 14.1341 -2.6025 2.8888

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