GENERAL INFO

Title: 000129290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1263.09552970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 -0.7748 1.7493 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0064 -153.6612 -149.4781 3.3052 -8.6558 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1263.09542908 Eh
Zero-point correction 0.389063 Eh
Thermal correction to Energy 0.413216 Eh
Thermal correction to Enthalpy 0.414160 Eh
Thermal correction to Gibbs Free Energy 0.332304 Eh
Sum of electronic and zero-point Energies -1262.706366 Eh
Sum of electronic and thermal Energies -1262.682213 Eh
Sum of electronic and thermal Enthalpies -1262.681269 Eh
Sum of electronic and thermal Free Energies -1262.763125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 -0.6418 1.8601 2.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4411 -153.6413 -148.6331 2.6807 -9.1111 0.1646

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