GENERAL INFO

Title: 000267355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O5
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: -1381.83187438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 -1.1329 -2.1969 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8904 -174.5816 -178.0707 1.8686 9.3299 1.0051

JOB |

Energies

Energy Value Units
SCF Done: -1381.83193524 Eh
Zero-point correction 0.480466 Eh
Thermal correction to Energy 0.507693 Eh
Thermal correction to Enthalpy 0.508637 Eh
Thermal correction to Gibbs Free Energy 0.420771 Eh
Sum of electronic and zero-point Energies -1381.351469 Eh
Sum of electronic and thermal Energies -1381.324242 Eh
Sum of electronic and thermal Enthalpies -1381.323298 Eh
Sum of electronic and thermal Free Energies -1381.411164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -2.3431 -0.8863 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6332 -173.2963 -180.3159 4.0925 -0.3432 -7.8505

Report data Creative Commons License
This HTML file Creative Commons License