GENERAL INFO

Title: 000067404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1023.93454470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7073 2.5540 -1.9650 4.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2071 -123.3290 -131.4646 -22.7995 -3.6053 -1.7600

JOB |

Energies

Energy Value Units
SCF Done: -1023.93454506 Eh
Zero-point correction 0.374997 Eh
Thermal correction to Energy 0.395280 Eh
Thermal correction to Enthalpy 0.396224 Eh
Thermal correction to Gibbs Free Energy 0.327999 Eh
Sum of electronic and zero-point Energies -1023.559548 Eh
Sum of electronic and thermal Energies -1023.539265 Eh
Sum of electronic and thermal Enthalpies -1023.538321 Eh
Sum of electronic and thermal Free Energies -1023.606546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6974 -2.5668 -1.9671 4.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6102 -123.5617 -131.4097 -23.0950 3.4750 1.7930

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