GENERAL INFO

Title: 000223052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O9
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: -1528.95713490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0016 5.6381 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7284 -174.1476 -204.4867 8.0606 0.0214 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1528.95696470 Eh
Zero-point correction 0.441347 Eh
Thermal correction to Energy 0.475090 Eh
Thermal correction to Enthalpy 0.476034 Eh
Thermal correction to Gibbs Free Energy 0.371489 Eh
Sum of electronic and zero-point Energies -1528.515618 Eh
Sum of electronic and thermal Energies -1528.481875 Eh
Sum of electronic and thermal Enthalpies -1528.480931 Eh
Sum of electronic and thermal Free Energies -1528.585476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -5.6370 0.0008 5.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6660 -198.8476 -170.2219 0.0040 11.5701 0.0075

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