GENERAL INFO

Title: 000124312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 7
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: -1335.87879447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3690 2.5433 -5.5809 6.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6129 -161.1254 -169.6685 6.3861 -0.7544 16.8538

JOB |

Energies

Energy Value Units
SCF Done: -1335.87876878 Eh
Zero-point correction 0.349400 Eh
Thermal correction to Energy 0.372976 Eh
Thermal correction to Enthalpy 0.373920 Eh
Thermal correction to Gibbs Free Energy 0.294182 Eh
Sum of electronic and zero-point Energies -1335.529368 Eh
Sum of electronic and thermal Energies -1335.505793 Eh
Sum of electronic and thermal Enthalpies -1335.504849 Eh
Sum of electronic and thermal Free Energies -1335.584586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9878 -3.7109 4.5299 6.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9170 -169.5075 -160.3877 -9.4506 1.2058 16.3076

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