GENERAL INFO

Title: 000175730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 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: -984.660278242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7455 0.0081 -0.3078 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0879 -117.9457 -126.9224 -0.2982 -0.0712 2.4201

JOB |

Energies

Energy Value Units
SCF Done: -984.660183135 Eh
Zero-point correction 0.347536 Eh
Thermal correction to Energy 0.365657 Eh
Thermal correction to Enthalpy 0.366601 Eh
Thermal correction to Gibbs Free Energy 0.300357 Eh
Sum of electronic and zero-point Energies -984.312647 Eh
Sum of electronic and thermal Energies -984.294526 Eh
Sum of electronic and thermal Enthalpies -984.293582 Eh
Sum of electronic and thermal Free Energies -984.359826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7432 0.0335 -0.3394 6.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7507 -117.4001 -127.4673 -0.3534 0.0586 -0.8103

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