GENERAL INFO

Title: 000195573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 3 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: -1185.10542767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2084 -0.9598 -1.8365 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7094 -130.4151 -141.6925 20.9842 3.4082 0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1185.10543713 Eh
Zero-point correction 0.356488 Eh
Thermal correction to Energy 0.378481 Eh
Thermal correction to Enthalpy 0.379425 Eh
Thermal correction to Gibbs Free Energy 0.305354 Eh
Sum of electronic and zero-point Energies -1184.748949 Eh
Sum of electronic and thermal Energies -1184.726956 Eh
Sum of electronic and thermal Enthalpies -1184.726012 Eh
Sum of electronic and thermal Free Energies -1184.800083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 0.8684 -1.8804 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1780 -130.3042 -141.6405 20.4655 -4.0491 -1.3828

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