GENERAL INFO

Title: 000169340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102880
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: -1263.13064951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7949 -1.5654 0.6245 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3586 -164.6642 -149.5280 10.3050 -14.8882 -9.2501

JOB |

Energies

Energy Value Units
SCF Done: -1263.13061327 Eh
Zero-point correction 0.387215 Eh
Thermal correction to Energy 0.411753 Eh
Thermal correction to Enthalpy 0.412698 Eh
Thermal correction to Gibbs Free Energy 0.333753 Eh
Sum of electronic and zero-point Energies -1262.743399 Eh
Sum of electronic and thermal Energies -1262.718860 Eh
Sum of electronic and thermal Enthalpies -1262.717916 Eh
Sum of electronic and thermal Free Energies -1262.796860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 1.6413 0.6958 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9269 -163.2251 -147.5584 4.9941 10.5542 11.0767

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