GENERAL INFO

Title: 000237521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144522
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: -1451.45026302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7848 1.2020 1.9783 2.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4003 -166.7565 -168.7086 3.5180 1.4003 -3.7015

JOB |

Energies

Energy Value Units
SCF Done: -1451.45030011 Eh
Zero-point correction 0.395428 Eh
Thermal correction to Energy 0.426245 Eh
Thermal correction to Enthalpy 0.427190 Eh
Thermal correction to Gibbs Free Energy 0.331874 Eh
Sum of electronic and zero-point Energies -1451.054872 Eh
Sum of electronic and thermal Energies -1451.024055 Eh
Sum of electronic and thermal Enthalpies -1451.023111 Eh
Sum of electronic and thermal Free Energies -1451.118427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.3555 1.8900 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2598 -167.4962 -168.3673 3.1984 -1.0560 3.9495

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