GENERAL INFO

Title: 000248666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O8
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: -1412.20249432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 4.8278 -0.2775 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6458 -170.2379 -163.9235 6.0030 -1.6074 -4.4345

JOB |

Energies

Energy Value Units
SCF Done: -1412.20241882 Eh
Zero-point correction 0.367646 Eh
Thermal correction to Energy 0.397165 Eh
Thermal correction to Enthalpy 0.398110 Eh
Thermal correction to Gibbs Free Energy 0.304502 Eh
Sum of electronic and zero-point Energies -1411.834773 Eh
Sum of electronic and thermal Energies -1411.805253 Eh
Sum of electronic and thermal Enthalpies -1411.804309 Eh
Sum of electronic and thermal Free Energies -1411.897917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 4.8426 -0.3493 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2947 -168.6359 -165.1936 -8.1092 -0.4494 5.2872

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