GENERAL INFO

Title: 000067403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41306
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: -1023.94001575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1120 -0.8611 -1.2131 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4516 -135.8500 -131.2018 -6.1178 -8.0869 -1.2820

JOB |

Energies

Energy Value Units
SCF Done: -1023.94001648 Eh
Zero-point correction 0.375094 Eh
Thermal correction to Energy 0.395294 Eh
Thermal correction to Enthalpy 0.396238 Eh
Thermal correction to Gibbs Free Energy 0.328187 Eh
Sum of electronic and zero-point Energies -1023.564923 Eh
Sum of electronic and thermal Energies -1023.544723 Eh
Sum of electronic and thermal Enthalpies -1023.543779 Eh
Sum of electronic and thermal Free Energies -1023.611830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1143 0.8638 -1.2091 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5818 -135.8325 -131.1876 -6.0878 7.9701 1.2548

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