GENERAL INFO

Title: 000196253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118240
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: -1263.06180801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0754 -0.8352 5.0843 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6075 -148.7668 -161.1535 -4.5205 1.0753 17.9035

JOB |

Energies

Energy Value Units
SCF Done: -1263.06174067 Eh
Zero-point correction 0.382324 Eh
Thermal correction to Energy 0.408603 Eh
Thermal correction to Enthalpy 0.409547 Eh
Thermal correction to Gibbs Free Energy 0.325214 Eh
Sum of electronic and zero-point Energies -1262.679416 Eh
Sum of electronic and thermal Energies -1262.653138 Eh
Sum of electronic and thermal Enthalpies -1262.652194 Eh
Sum of electronic and thermal Free Energies -1262.736526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0543 0.1702 -5.1661 6.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6577 -147.0029 -161.4624 4.7706 -3.2308 17.7713

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