GENERAL INFO

Title: 000189511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 F 3 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: -919.666175215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3859 -1.4861 -0.1429 5.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6398 -102.1368 -112.8591 -8.3991 -4.3421 0.6101

JOB |

Energies

Energy Value Units
SCF Done: -919.666076694 Eh
Zero-point correction 0.319849 Eh
Thermal correction to Energy 0.340444 Eh
Thermal correction to Enthalpy 0.341389 Eh
Thermal correction to Gibbs Free Energy 0.265701 Eh
Sum of electronic and zero-point Energies -919.346227 Eh
Sum of electronic and thermal Energies -919.325632 Eh
Sum of electronic and thermal Enthalpies -919.324688 Eh
Sum of electronic and thermal Free Energies -919.400376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5293 -0.7655 0.2744 5.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3117 -104.3884 -112.6511 10.0846 -4.4281 -0.2980

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