GENERAL INFO

Title: 000010158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 7
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: -1338.35573254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5447 -1.1347 -5.3049 5.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1945 -148.5224 -169.7267 13.4017 8.4673 -14.1647

JOB |

Energies

Energy Value Units
SCF Done: -1338.35575834 Eh
Zero-point correction 0.386419 Eh
Thermal correction to Energy 0.414497 Eh
Thermal correction to Enthalpy 0.415442 Eh
Thermal correction to Gibbs Free Energy 0.325236 Eh
Sum of electronic and zero-point Energies -1337.969340 Eh
Sum of electronic and thermal Energies -1337.941261 Eh
Sum of electronic and thermal Enthalpies -1337.940317 Eh
Sum of electronic and thermal Free Energies -1338.030523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1466 -5.3134 0.4151 5.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2597 -170.5103 -149.2470 12.2036 -11.8531 11.0704

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