GENERAL INFO

Title: 000156672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 F 1 N 3 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: -960.983723124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 -0.6320 0.4154 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1836 -115.7231 -125.7775 -8.3605 2.5335 0.6806

JOB |

Energies

Energy Value Units
SCF Done: -960.983710806 Eh
Zero-point correction 0.355260 Eh
Thermal correction to Energy 0.377558 Eh
Thermal correction to Enthalpy 0.378502 Eh
Thermal correction to Gibbs Free Energy 0.302379 Eh
Sum of electronic and zero-point Energies -960.628450 Eh
Sum of electronic and thermal Energies -960.606153 Eh
Sum of electronic and thermal Enthalpies -960.605209 Eh
Sum of electronic and thermal Free Energies -960.681332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 -0.5349 0.4016 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1194 -114.6845 -125.7606 -7.5241 2.5990 0.4360

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