GENERAL INFO

Title: 000021935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 F 1 N 1 O 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: -1003.08718773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 -0.6121 0.6179 1.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6027 -132.6156 -129.7153 7.3874 14.4230 -6.7571

JOB |

Energies

Energy Value Units
SCF Done: -1003.08720861 Eh
Zero-point correction 0.374156 Eh
Thermal correction to Energy 0.397635 Eh
Thermal correction to Enthalpy 0.398579 Eh
Thermal correction to Gibbs Free Energy 0.317277 Eh
Sum of electronic and zero-point Energies -1002.713053 Eh
Sum of electronic and thermal Energies -1002.689573 Eh
Sum of electronic and thermal Enthalpies -1002.688629 Eh
Sum of electronic and thermal Free Energies -1002.769932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0447 -0.5309 -0.7517 1.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3021 -134.2409 -126.0181 -9.5274 16.0342 5.7099

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