GENERAL INFO

Title: 000124459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1262.02628534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0951 3.7227 3.6042 6.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1456 -135.1228 -163.0257 -26.6901 -8.9946 -6.9628

JOB |

Energies

Energy Value Units
SCF Done: -1262.02623019 Eh
Zero-point correction 0.361643 Eh
Thermal correction to Energy 0.387475 Eh
Thermal correction to Enthalpy 0.388419 Eh
Thermal correction to Gibbs Free Energy 0.300754 Eh
Sum of electronic and zero-point Energies -1261.664587 Eh
Sum of electronic and thermal Energies -1261.638755 Eh
Sum of electronic and thermal Enthalpies -1261.637811 Eh
Sum of electronic and thermal Free Energies -1261.725476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7043 4.3741 3.2806 6.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6954 -142.2343 -161.1128 -28.5757 -5.8396 -10.0942

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