GENERAL INFO

Title: 000225758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O6
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: -1344.06335455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4951 4.4230 -0.0710 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2994 -172.2488 -173.4535 -20.8462 16.8190 4.0774

JOB |

Energies

Energy Value Units
SCF Done: -1344.06349513 Eh
Zero-point correction 0.487293 Eh
Thermal correction to Energy 0.515586 Eh
Thermal correction to Enthalpy 0.516530 Eh
Thermal correction to Gibbs Free Energy 0.429294 Eh
Sum of electronic and zero-point Energies -1343.576202 Eh
Sum of electronic and thermal Energies -1343.547909 Eh
Sum of electronic and thermal Enthalpies -1343.546965 Eh
Sum of electronic and thermal Free Energies -1343.634201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 4.2449 -1.1071 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7434 -170.2465 -175.6580 -16.2029 21.5488 3.2319

Report data Creative Commons License
This HTML file Creative Commons License