GENERAL INFO

Title: 000155628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 10
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: -1566.04815557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 -3.8959 0.4646 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2927 -184.4418 -197.1167 8.4538 -8.6039 3.9359

JOB |

Energies

Energy Value Units
SCF Done: -1566.04812662 Eh
Zero-point correction 0.442746 Eh
Thermal correction to Energy 0.475017 Eh
Thermal correction to Enthalpy 0.475961 Eh
Thermal correction to Gibbs Free Energy 0.378350 Eh
Sum of electronic and zero-point Energies -1565.605381 Eh
Sum of electronic and thermal Energies -1565.573109 Eh
Sum of electronic and thermal Enthalpies -1565.572165 Eh
Sum of electronic and thermal Free Energies -1565.669777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0442 3.8707 0.6537 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5417 -187.7600 -193.5502 -12.0969 6.6099 6.8401

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