GENERAL INFO

Title: 000253034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28O5
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: -1305.79187522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2886 1.2704 7.3729 8.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5067 -166.6123 -171.0946 1.3704 4.8471 13.8339

JOB |

Energies

Energy Value Units
SCF Done: -1305.79176243 Eh
Zero-point correction 0.462797 Eh
Thermal correction to Energy 0.492678 Eh
Thermal correction to Enthalpy 0.493622 Eh
Thermal correction to Gibbs Free Energy 0.396654 Eh
Sum of electronic and zero-point Energies -1305.328966 Eh
Sum of electronic and thermal Energies -1305.299084 Eh
Sum of electronic and thermal Enthalpies -1305.298140 Eh
Sum of electronic and thermal Free Energies -1305.395109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4773 -2.3081 -5.2048 8.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4085 -158.5218 -183.9394 -5.0975 -0.9349 5.6625

Report data Creative Commons License
This HTML file Creative Commons License