GENERAL INFO

Title: 000291964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O6
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: -1303.60974869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2523 -147.4510 -164.3707 -4.1867 22.2429 -1.4663

JOB |

Energies

Energy Value Units
SCF Done: -1303.60982585 Eh
Zero-point correction 0.434096 Eh
Thermal correction to Energy 0.463659 Eh
Thermal correction to Enthalpy 0.464603 Eh
Thermal correction to Gibbs Free Energy 0.368354 Eh
Sum of electronic and zero-point Energies -1303.175730 Eh
Sum of electronic and thermal Energies -1303.146167 Eh
Sum of electronic and thermal Enthalpies -1303.145223 Eh
Sum of electronic and thermal Free Energies -1303.241472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2316 -148.1227 -164.7147 -4.4914 -21.9162 -0.9783

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