GENERAL INFO

Title: 000123657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 O 6
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: -1365.89172841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1075 -2.5066 4.1017 7.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4941 -154.2968 -172.0697 -15.2044 -18.1897 1.0905

JOB |

Energies

Energy Value Units
SCF Done: -1365.89172074 Eh
Zero-point correction 0.445629 Eh
Thermal correction to Energy 0.472629 Eh
Thermal correction to Enthalpy 0.473573 Eh
Thermal correction to Gibbs Free Energy 0.390753 Eh
Sum of electronic and zero-point Energies -1365.446092 Eh
Sum of electronic and thermal Energies -1365.419092 Eh
Sum of electronic and thermal Enthalpies -1365.418147 Eh
Sum of electronic and thermal Free Energies -1365.500968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0071 2.4384 4.2638 7.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1484 -153.6170 -172.8451 -14.7849 18.6752 -0.4617

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