GENERAL INFO

Title: 000041907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 5
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: -1151.17451736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8563 -0.2581 1.0640 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4828 -159.0963 -138.1367 -7.1199 -7.0533 -5.3391

JOB |

Energies

Energy Value Units
SCF Done: -1151.17452945 Eh
Zero-point correction 0.397946 Eh
Thermal correction to Energy 0.422960 Eh
Thermal correction to Enthalpy 0.423904 Eh
Thermal correction to Gibbs Free Energy 0.340147 Eh
Sum of electronic and zero-point Energies -1150.776584 Eh
Sum of electronic and thermal Energies -1150.751569 Eh
Sum of electronic and thermal Enthalpies -1150.750625 Eh
Sum of electronic and thermal Free Energies -1150.834382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7732 -0.3115 1.1846 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6292 -158.5788 -139.8890 -6.4638 -8.2270 -6.4957

Report data Creative Commons License
This HTML file Creative Commons License