GENERAL INFO

Title: 000124213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1264.33764737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6107 0.8949 4.6796 6.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5352 -151.1294 -166.6007 17.4462 8.7621 -15.7791

JOB |

Energies

Energy Value Units
SCF Done: -1264.33755958 Eh
Zero-point correction 0.405971 Eh
Thermal correction to Energy 0.433205 Eh
Thermal correction to Enthalpy 0.434149 Eh
Thermal correction to Gibbs Free Energy 0.347334 Eh
Sum of electronic and zero-point Energies -1263.931588 Eh
Sum of electronic and thermal Energies -1263.904354 Eh
Sum of electronic and thermal Enthalpies -1263.903410 Eh
Sum of electronic and thermal Free Energies -1263.990226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6469 -1.2240 4.5685 6.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1331 -153.8537 -165.4018 17.6003 -7.2370 17.4636

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