GENERAL INFO

Title: 000095480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -964.338286588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6967 -2.5383 3.2789 7.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2369 -127.6561 -131.5996 -1.9925 5.5657 -3.3005

JOB |

Energies

Energy Value Units
SCF Done: -964.338367631 Eh
Zero-point correction 0.407736 Eh
Thermal correction to Energy 0.430589 Eh
Thermal correction to Enthalpy 0.431534 Eh
Thermal correction to Gibbs Free Energy 0.353364 Eh
Sum of electronic and zero-point Energies -963.930632 Eh
Sum of electronic and thermal Energies -963.907778 Eh
Sum of electronic and thermal Enthalpies -963.906834 Eh
Sum of electronic and thermal Free Energies -963.985004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4837 3.7351 -2.3711 7.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8057 -127.1841 -132.6164 5.3880 -4.8109 -1.6569

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