GENERAL INFO

Title: 000193715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 F 1 O 4
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: -1330.95502587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2842 3.5071 -0.8018 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6985 -164.8008 -168.4573 3.3475 -25.2042 2.3927

JOB |

Energies

Energy Value Units
SCF Done: -1330.95513325 Eh
Zero-point correction 0.476639 Eh
Thermal correction to Energy 0.503556 Eh
Thermal correction to Enthalpy 0.504501 Eh
Thermal correction to Gibbs Free Energy 0.421135 Eh
Sum of electronic and zero-point Energies -1330.478494 Eh
Sum of electronic and thermal Energies -1330.451577 Eh
Sum of electronic and thermal Enthalpies -1330.450633 Eh
Sum of electronic and thermal Free Energies -1330.533998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3981 -1.8255 3.0121 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2392 -164.0652 -167.3172 14.8779 16.5076 -0.8707

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