GENERAL INFO

Title: 000196342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -988.032491505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2011 0.1638 -4.2143 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9738 -127.8890 -133.3507 18.1128 4.9859 1.7331

JOB |

Energies

Energy Value Units
SCF Done: -988.032516084 Eh
Zero-point correction 0.398809 Eh
Thermal correction to Energy 0.418899 Eh
Thermal correction to Enthalpy 0.419844 Eh
Thermal correction to Gibbs Free Energy 0.351792 Eh
Sum of electronic and zero-point Energies -987.633707 Eh
Sum of electronic and thermal Energies -987.613617 Eh
Sum of electronic and thermal Enthalpies -987.612672 Eh
Sum of electronic and thermal Free Energies -987.680724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2202 0.1528 4.2001 5.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2397 -127.7898 -133.4763 -18.0132 4.8339 -1.7904

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