GENERAL INFO

Title: 000185869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110866
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: -1263.19109078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1402 -0.1597 2.2287 3.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3866 -149.2625 -168.1471 -7.1209 -7.4785 -8.9134

JOB |

Energies

Energy Value Units
SCF Done: -1263.19109870 Eh
Zero-point correction 0.380192 Eh
Thermal correction to Energy 0.407258 Eh
Thermal correction to Enthalpy 0.408203 Eh
Thermal correction to Gibbs Free Energy 0.320572 Eh
Sum of electronic and zero-point Energies -1262.810907 Eh
Sum of electronic and thermal Energies -1262.783840 Eh
Sum of electronic and thermal Enthalpies -1262.782896 Eh
Sum of electronic and thermal Free Energies -1262.870527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 -0.4389 2.2116 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2345 -154.4037 -164.8461 -7.5970 5.3967 12.1489

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