GENERAL INFO

Title: 000073117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1303.53267135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0022 3.0239 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4754 -175.5346 -149.9413 -20.1766 0.0110 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1303.53267751 Eh
Zero-point correction 0.436690 Eh
Thermal correction to Energy 0.464563 Eh
Thermal correction to Enthalpy 0.465507 Eh
Thermal correction to Gibbs Free Energy 0.374472 Eh
Sum of electronic and zero-point Energies -1303.095988 Eh
Sum of electronic and thermal Energies -1303.068114 Eh
Sum of electronic and thermal Enthalpies -1303.067170 Eh
Sum of electronic and thermal Free Energies -1303.158205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0192 -3.0238 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3468 -175.6620 -149.6676 19.9646 -0.1237 0.1504

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