GENERAL INFO

Title: 000124740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 8
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: -1418.22359350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8727 -1.5938 0.1716 6.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8135 -189.8431 -169.2733 -13.3534 -8.5951 12.5654

JOB |

Energies

Energy Value Units
SCF Done: -1418.22358359 Eh
Zero-point correction 0.481025 Eh
Thermal correction to Energy 0.512553 Eh
Thermal correction to Enthalpy 0.513497 Eh
Thermal correction to Gibbs Free Energy 0.417456 Eh
Sum of electronic and zero-point Energies -1417.742559 Eh
Sum of electronic and thermal Energies -1417.711030 Eh
Sum of electronic and thermal Enthalpies -1417.710086 Eh
Sum of electronic and thermal Free Energies -1417.806128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9252 -1.3953 0.0816 6.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1270 -190.5911 -169.0371 -12.3030 -9.3468 12.5504

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