GENERAL INFO

Title: 000055885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 F 1 N 3 O 4
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: -1148.39600166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5601 4.0591 0.8277 9.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3719 -119.5232 -144.3754 2.2295 -14.4260 -3.0092

JOB |

Energies

Energy Value Units
SCF Done: -1148.39598222 Eh
Zero-point correction 0.361947 Eh
Thermal correction to Energy 0.386737 Eh
Thermal correction to Enthalpy 0.387681 Eh
Thermal correction to Gibbs Free Energy 0.306181 Eh
Sum of electronic and zero-point Energies -1148.034035 Eh
Sum of electronic and thermal Energies -1148.009246 Eh
Sum of electronic and thermal Enthalpies -1148.008301 Eh
Sum of electronic and thermal Free Energies -1148.089801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3564 6.0111 -0.4304 9.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9340 -122.1221 -146.3305 -3.5410 -12.6057 -1.3660

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