GENERAL INFO

Title: 000255566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O6
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: -1342.83479318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4603 3.9294 2.0738 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4324 -171.8335 -172.1665 2.0111 14.2430 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -1342.83469079 Eh
Zero-point correction 0.465219 Eh
Thermal correction to Energy 0.492902 Eh
Thermal correction to Enthalpy 0.493846 Eh
Thermal correction to Gibbs Free Energy 0.406589 Eh
Sum of electronic and zero-point Energies -1342.369472 Eh
Sum of electronic and thermal Energies -1342.341789 Eh
Sum of electronic and thermal Enthalpies -1342.340844 Eh
Sum of electronic and thermal Free Energies -1342.428102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4722 3.0679 3.2071 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8792 -170.5195 -173.8390 -3.2404 14.7864 -1.1334

Report data Creative Commons License
This HTML file Creative Commons License