GENERAL INFO

Title: 000042518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1078.46362013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6383 -2.7488 1.7872 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3210 -156.0054 -144.8856 -9.1416 -2.9855 4.4413

JOB |

Energies

Energy Value Units
SCF Done: -1078.46364229 Eh
Zero-point correction 0.424318 Eh
Thermal correction to Energy 0.449032 Eh
Thermal correction to Enthalpy 0.449976 Eh
Thermal correction to Gibbs Free Energy 0.367122 Eh
Sum of electronic and zero-point Energies -1078.039324 Eh
Sum of electronic and thermal Energies -1078.014610 Eh
Sum of electronic and thermal Enthalpies -1078.013666 Eh
Sum of electronic and thermal Free Energies -1078.096520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8476 -1.9303 2.3358 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4715 -151.4749 -147.7238 -11.0298 0.5145 6.3523

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