GENERAL INFO

Title: 000162141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1265.49958743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 4.5940 3.2555 5.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4288 -177.5607 -157.3612 -4.9166 -11.0781 -4.9109

JOB |

Energies

Energy Value Units
SCF Done: -1265.49957805 Eh
Zero-point correction 0.426715 Eh
Thermal correction to Energy 0.454424 Eh
Thermal correction to Enthalpy 0.455368 Eh
Thermal correction to Gibbs Free Energy 0.368000 Eh
Sum of electronic and zero-point Energies -1265.072863 Eh
Sum of electronic and thermal Energies -1265.045154 Eh
Sum of electronic and thermal Enthalpies -1265.044210 Eh
Sum of electronic and thermal Free Energies -1265.131578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 -4.6894 3.2884 5.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8734 -176.3086 -158.1027 -8.3253 11.6151 3.8977

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