GENERAL INFO

Title: 000065571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1304.76569831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8316 0.9010 3.7979 4.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3660 -187.4225 -172.2319 0.0808 0.1768 18.6283

JOB |

Energies

Energy Value Units
SCF Done: -1304.76571066 Eh
Zero-point correction 0.457909 Eh
Thermal correction to Energy 0.485914 Eh
Thermal correction to Enthalpy 0.486859 Eh
Thermal correction to Gibbs Free Energy 0.401648 Eh
Sum of electronic and zero-point Energies -1304.307802 Eh
Sum of electronic and thermal Energies -1304.279796 Eh
Sum of electronic and thermal Enthalpies -1304.278852 Eh
Sum of electronic and thermal Free Energies -1304.364062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7964 -0.9607 3.8000 4.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2662 -186.7787 -173.2492 -0.1929 -0.6514 -18.8448

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