GENERAL INFO

Title: 000224006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O5
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: -1270.14647868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6689 1.3549 -3.7324 6.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4331 -176.2387 -164.0617 -1.0037 7.0214 -0.0997

JOB |

Energies

Energy Value Units
SCF Done: -1270.14640453 Eh
Zero-point correction 0.506808 Eh
Thermal correction to Energy 0.533403 Eh
Thermal correction to Enthalpy 0.534347 Eh
Thermal correction to Gibbs Free Energy 0.449337 Eh
Sum of electronic and zero-point Energies -1269.639597 Eh
Sum of electronic and thermal Energies -1269.613002 Eh
Sum of electronic and thermal Enthalpies -1269.612057 Eh
Sum of electronic and thermal Free Energies -1269.697068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3473 2.1282 3.7625 6.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9856 -176.8484 -164.8009 4.0562 7.9834 -0.6811

Report data Creative Commons License
This HTML file Creative Commons License