GENERAL INFO

Title: 000275955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O7
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: -1375.10833416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0737 2.5376 -3.5079 4.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3652 -169.4750 -170.2868 14.4203 -4.3155 7.6955

JOB |

Energies

Energy Value Units
SCF Done: -1375.10835305 Eh
Zero-point correction 0.373370 Eh
Thermal correction to Energy 0.400126 Eh
Thermal correction to Enthalpy 0.401071 Eh
Thermal correction to Gibbs Free Energy 0.315181 Eh
Sum of electronic and zero-point Energies -1374.734983 Eh
Sum of electronic and thermal Energies -1374.708227 Eh
Sum of electronic and thermal Enthalpies -1374.707283 Eh
Sum of electronic and thermal Free Energies -1374.793172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8186 -4.1443 1.5980 4.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0277 -179.5681 -163.8009 -9.8833 -0.2141 2.7381

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