GENERAL INFO

Title: 000191853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1256.98044894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1953 2.7287 -0.9593 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6587 -161.9448 -166.4755 4.8908 -27.7732 -1.0246

JOB |

Energies

Energy Value Units
SCF Done: -1256.98046618 Eh
Zero-point correction 0.495385 Eh
Thermal correction to Energy 0.522631 Eh
Thermal correction to Enthalpy 0.523575 Eh
Thermal correction to Gibbs Free Energy 0.439258 Eh
Sum of electronic and zero-point Energies -1256.485082 Eh
Sum of electronic and thermal Energies -1256.457835 Eh
Sum of electronic and thermal Enthalpies -1256.456891 Eh
Sum of electronic and thermal Free Energies -1256.541208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2748 -1.7690 -2.0961 5.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2713 -164.2213 -162.0290 -10.7487 23.7362 1.8576

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