GENERAL INFO

Title: 000072964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1305.95004881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1319 -3.5288 -2.7378 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8408 -155.2249 -173.4409 2.4819 -4.2122 10.0793

JOB |

Energies

Energy Value Units
SCF Done: -1305.95005268 Eh
Zero-point correction 0.480197 Eh
Thermal correction to Energy 0.508817 Eh
Thermal correction to Enthalpy 0.509762 Eh
Thermal correction to Gibbs Free Energy 0.423576 Eh
Sum of electronic and zero-point Energies -1305.469856 Eh
Sum of electronic and thermal Energies -1305.441235 Eh
Sum of electronic and thermal Enthalpies -1305.440291 Eh
Sum of electronic and thermal Free Energies -1305.526477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1075 -3.5817 2.6787 4.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8759 -155.2774 -173.9269 -2.2419 -4.3375 -9.5011

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