GENERAL INFO

Title: 000122667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 8
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: -1412.22731208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -1.2517 -0.0821 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9954 -175.8055 -160.9667 2.3028 -2.6712 1.7159

JOB |

Energies

Energy Value Units
SCF Done: -1412.22725119 Eh
Zero-point correction 0.373854 Eh
Thermal correction to Energy 0.400179 Eh
Thermal correction to Enthalpy 0.401123 Eh
Thermal correction to Gibbs Free Energy 0.316424 Eh
Sum of electronic and zero-point Energies -1411.853397 Eh
Sum of electronic and thermal Energies -1411.827072 Eh
Sum of electronic and thermal Enthalpies -1411.826128 Eh
Sum of electronic and thermal Free Energies -1411.910828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 -1.2387 -0.2880 1.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5614 -175.9762 -160.9614 1.9671 -2.0400 -0.8499

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