GENERAL INFO

Title: 000177421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105085
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: -1263.15934394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7312 -0.0393 -1.3736 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9461 -166.7586 -153.5004 11.3521 3.6463 9.2173

JOB |

Energies

Energy Value Units
SCF Done: -1263.15937551 Eh
Zero-point correction 0.383501 Eh
Thermal correction to Energy 0.410020 Eh
Thermal correction to Enthalpy 0.410964 Eh
Thermal correction to Gibbs Free Energy 0.324449 Eh
Sum of electronic and zero-point Energies -1262.775874 Eh
Sum of electronic and thermal Energies -1262.749355 Eh
Sum of electronic and thermal Enthalpies -1262.748411 Eh
Sum of electronic and thermal Free Energies -1262.834926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 0.2552 1.3689 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1214 -164.3109 -156.2108 -11.1875 -1.8724 10.5881

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