GENERAL INFO

Title: 000169737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1343.09163571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 -3.1132 -3.7795 5.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4459 -184.8259 -163.9232 -12.3371 0.0586 -0.5785

JOB |

Energies

Energy Value Units
SCF Done: -1343.09157161 Eh
Zero-point correction 0.477472 Eh
Thermal correction to Energy 0.505835 Eh
Thermal correction to Enthalpy 0.506779 Eh
Thermal correction to Gibbs Free Energy 0.418549 Eh
Sum of electronic and zero-point Energies -1342.614100 Eh
Sum of electronic and thermal Energies -1342.585736 Eh
Sum of electronic and thermal Enthalpies -1342.584792 Eh
Sum of electronic and thermal Free Energies -1342.673023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 -3.4550 -3.4581 5.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7471 -184.5322 -164.3249 -12.6670 0.4373 1.5011

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