GENERAL INFO

Title: 000183502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 3
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: -1079.38184125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 0.2699 -1.4331 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7650 -151.3214 -143.2431 -7.1354 -2.4627 4.4569

JOB |

Energies

Energy Value Units
SCF Done: -1079.38191794 Eh
Zero-point correction 0.444591 Eh
Thermal correction to Energy 0.470245 Eh
Thermal correction to Enthalpy 0.471190 Eh
Thermal correction to Gibbs Free Energy 0.386874 Eh
Sum of electronic and zero-point Energies -1078.937327 Eh
Sum of electronic and thermal Energies -1078.911673 Eh
Sum of electronic and thermal Enthalpies -1078.910728 Eh
Sum of electronic and thermal Free Energies -1078.995044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8086 1.3422 0.1511 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9412 -147.4821 -149.6702 0.0689 -6.8358 5.2449

Report data Creative Commons License
This HTML file Creative Commons License