GENERAL INFO

Title: 000200135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 O 5
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: -1368.09731802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 -1.1970 0.8931 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1906 -169.2125 -166.9905 -4.3817 -32.9006 -6.3271

JOB |

Energies

Energy Value Units
SCF Done: -1368.09726379 Eh
Zero-point correction 0.474515 Eh
Thermal correction to Energy 0.502189 Eh
Thermal correction to Enthalpy 0.503133 Eh
Thermal correction to Gibbs Free Energy 0.418545 Eh
Sum of electronic and zero-point Energies -1367.622749 Eh
Sum of electronic and thermal Energies -1367.595075 Eh
Sum of electronic and thermal Enthalpies -1367.594131 Eh
Sum of electronic and thermal Free Energies -1367.678719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7748 -0.6807 1.3620 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0237 -173.2302 -162.2847 -18.4599 -27.0670 -2.1099

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