GENERAL INFO

Title: 000102180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1179.72077452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0135 -1.5799 -1.6755 5.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1669 -147.6895 -156.1539 -12.3790 -24.4472 1.0772

JOB |

Energies

Energy Value Units
SCF Done: -1179.72077441 Eh
Zero-point correction 0.462099 Eh
Thermal correction to Energy 0.487489 Eh
Thermal correction to Enthalpy 0.488433 Eh
Thermal correction to Gibbs Free Energy 0.409210 Eh
Sum of electronic and zero-point Energies -1179.258676 Eh
Sum of electronic and thermal Energies -1179.233286 Eh
Sum of electronic and thermal Enthalpies -1179.232341 Eh
Sum of electronic and thermal Free Energies -1179.311565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9694 1.6710 1.7162 5.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0594 -148.3055 -156.4719 13.5440 25.1125 0.4977

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