GENERAL INFO

Title: 000114776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 11
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: -1637.73268043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -1.8185 -0.2684 7.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2591 -193.5595 -195.9968 10.1358 -11.9622 -6.6787

JOB |

Energies

Energy Value Units
SCF Done: -1637.73268636 Eh
Zero-point correction 0.384830 Eh
Thermal correction to Energy 0.413546 Eh
Thermal correction to Enthalpy 0.414490 Eh
Thermal correction to Gibbs Free Energy 0.325059 Eh
Sum of electronic and zero-point Energies -1637.347856 Eh
Sum of electronic and thermal Energies -1637.319141 Eh
Sum of electronic and thermal Enthalpies -1637.318196 Eh
Sum of electronic and thermal Free Energies -1637.407627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9082 -1.8325 -0.0918 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9779 -194.3369 -194.9452 9.7253 -12.8214 -6.8821

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