GENERAL INFO

Title: 000067420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1145.04414751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4069 2.6152 0.2243 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9277 -132.6737 -157.3249 -4.9365 9.1639 12.2010

JOB |

Energies

Energy Value Units
SCF Done: -1145.04403573 Eh
Zero-point correction 0.511798 Eh
Thermal correction to Energy 0.537483 Eh
Thermal correction to Enthalpy 0.538427 Eh
Thermal correction to Gibbs Free Energy 0.455570 Eh
Sum of electronic and zero-point Energies -1144.532238 Eh
Sum of electronic and thermal Energies -1144.506553 Eh
Sum of electronic and thermal Enthalpies -1144.505608 Eh
Sum of electronic and thermal Free Energies -1144.588466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2451 -2.6967 0.1988 2.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4222 -132.7074 -157.3198 -2.0440 -9.7321 -11.4400

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