GENERAL INFO

Title: 000298248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O8
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: -1451.50434224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.8340 -0.0003 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4512 -169.8942 -168.4593 0.0041 13.3103 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1451.50428036 Eh
Zero-point correction 0.404690 Eh
Thermal correction to Energy 0.429918 Eh
Thermal correction to Enthalpy 0.430862 Eh
Thermal correction to Gibbs Free Energy 0.344789 Eh
Sum of electronic and zero-point Energies -1451.099590 Eh
Sum of electronic and thermal Energies -1451.074362 Eh
Sum of electronic and thermal Enthalpies -1451.073418 Eh
Sum of electronic and thermal Free Energies -1451.159492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.8334 -0.0002 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9724 -170.0526 -170.9386 -0.0008 -9.4450 0.0012

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