GENERAL INFO

Title: 000242528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O6
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: -1456.98906206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1138 1.4006 3.0937 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7784 -181.1303 -178.4954 10.2003 10.0506 7.0621

JOB |

Energies

Energy Value Units
SCF Done: -1456.98911864 Eh
Zero-point correction 0.483070 Eh
Thermal correction to Energy 0.512858 Eh
Thermal correction to Enthalpy 0.513802 Eh
Thermal correction to Gibbs Free Energy 0.420637 Eh
Sum of electronic and zero-point Energies -1456.506048 Eh
Sum of electronic and thermal Energies -1456.476261 Eh
Sum of electronic and thermal Enthalpies -1456.475316 Eh
Sum of electronic and thermal Free Energies -1456.568482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0756 1.4949 -3.0633 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5416 -182.1902 -178.3521 -9.9832 9.8261 -6.6607

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