GENERAL INFO

Title: 000130325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1155.51605845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 -1.6315 0.0061 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4044 -163.2736 -166.5814 -16.5859 1.6207 0.2344

JOB |

Energies

Energy Value Units
SCF Done: -1155.51602046 Eh
Zero-point correction 0.454200 Eh
Thermal correction to Energy 0.481253 Eh
Thermal correction to Enthalpy 0.482197 Eh
Thermal correction to Gibbs Free Energy 0.396061 Eh
Sum of electronic and zero-point Energies -1155.061821 Eh
Sum of electronic and thermal Energies -1155.034768 Eh
Sum of electronic and thermal Enthalpies -1155.033824 Eh
Sum of electronic and thermal Free Energies -1155.119960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6515 1.6176 0.0484 2.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4232 -163.6025 -166.7383 -16.0631 -1.6840 -0.6563

Report data Creative Commons License
This HTML file Creative Commons License