GENERAL INFO

Title: 000158117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.504637575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3585 1.3563 -0.4871 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4966 -119.5795 -123.2813 -7.0661 -6.9573 -3.5379

JOB |

Energies

Energy Value Units
SCF Done: -909.504594960 Eh
Zero-point correction 0.334755 Eh
Thermal correction to Energy 0.355430 Eh
Thermal correction to Enthalpy 0.356374 Eh
Thermal correction to Gibbs Free Energy 0.283309 Eh
Sum of electronic and zero-point Energies -909.169840 Eh
Sum of electronic and thermal Energies -909.149165 Eh
Sum of electronic and thermal Enthalpies -909.148221 Eh
Sum of electronic and thermal Free Energies -909.221286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5899 -1.1477 -0.7351 1.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0380 -118.4335 -122.4087 -11.5981 3.7910 3.9594

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