GENERAL INFO

Title: 000189333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.00538117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5976 0.5969 0.9467 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1830 -139.9107 -125.9499 2.7804 2.7728 -2.8783

JOB |

Energies

Energy Value Units
SCF Done: -1002.00536175 Eh
Zero-point correction 0.407399 Eh
Thermal correction to Energy 0.432849 Eh
Thermal correction to Enthalpy 0.433793 Eh
Thermal correction to Gibbs Free Energy 0.348395 Eh
Sum of electronic and zero-point Energies -1001.597963 Eh
Sum of electronic and thermal Energies -1001.572513 Eh
Sum of electronic and thermal Enthalpies -1001.571569 Eh
Sum of electronic and thermal Free Energies -1001.656967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8006 -0.3780 0.6498 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5793 -126.9322 -140.9552 -3.1469 1.7280 1.9377

Report data Creative Commons License
This HTML file Creative Commons License