GENERAL INFO

Title: 000046045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 F 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -579.836296765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4614 1.0153 2.0683 5.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2926 -57.7913 -61.8795 -10.1524 4.3281 -0.8126

JOB |

Energies

Energy Value Units
SCF Done: -579.836296216 Eh
Zero-point correction 0.222408 Eh
Thermal correction to Energy 0.235494 Eh
Thermal correction to Enthalpy 0.236439 Eh
Thermal correction to Gibbs Free Energy 0.181203 Eh
Sum of electronic and zero-point Energies -579.613888 Eh
Sum of electronic and thermal Energies -579.600802 Eh
Sum of electronic and thermal Enthalpies -579.599858 Eh
Sum of electronic and thermal Free Energies -579.655093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2676 -0.1077 -2.7355 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.2765 -59.8091 -61.8576 4.4737 1.3006 -0.0213

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