GENERAL INFO

Title: 000043126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 F 1 N 1 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: -890.854348336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4313 0.1899 -1.2980 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2542 -128.1735 -121.6733 4.2020 0.8340 -6.4516

JOB |

Energies

Energy Value Units
SCF Done: -890.854316034 Eh
Zero-point correction 0.376073 Eh
Thermal correction to Energy 0.395616 Eh
Thermal correction to Enthalpy 0.396560 Eh
Thermal correction to Gibbs Free Energy 0.326743 Eh
Sum of electronic and zero-point Energies -890.478243 Eh
Sum of electronic and thermal Energies -890.458700 Eh
Sum of electronic and thermal Enthalpies -890.457756 Eh
Sum of electronic and thermal Free Energies -890.527573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5067 -0.3450 -1.0394 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3304 -127.8313 -121.4238 4.9345 -1.2098 6.0031

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