GENERAL INFO

Title: 000276155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172816
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: -1303.52793148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6595 2.5786 -1.3377 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2215 -173.4432 -163.5984 7.4107 -0.2409 5.3538

JOB |

Energies

Energy Value Units
SCF Done: -1303.52785709 Eh
Zero-point correction 0.435803 Eh
Thermal correction to Energy 0.464050 Eh
Thermal correction to Enthalpy 0.464994 Eh
Thermal correction to Gibbs Free Energy 0.370450 Eh
Sum of electronic and zero-point Energies -1303.092054 Eh
Sum of electronic and thermal Energies -1303.063807 Eh
Sum of electronic and thermal Enthalpies -1303.062863 Eh
Sum of electronic and thermal Free Energies -1303.157407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6181 1.7241 -2.3668 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4445 -167.4818 -169.0268 6.3347 -4.3336 6.8794

Report data Creative Commons License
This HTML file Creative Commons License