GENERAL INFO

Title: 000151099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -924.771155371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6852 -1.3109 1.6289 4.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2285 -121.9189 -130.0928 -14.7666 -0.3640 2.8065

JOB |

Energies

Energy Value Units
SCF Done: -924.771171413 Eh
Zero-point correction 0.382903 Eh
Thermal correction to Energy 0.402175 Eh
Thermal correction to Enthalpy 0.403119 Eh
Thermal correction to Gibbs Free Energy 0.337079 Eh
Sum of electronic and zero-point Energies -924.388268 Eh
Sum of electronic and thermal Energies -924.368997 Eh
Sum of electronic and thermal Enthalpies -924.368053 Eh
Sum of electronic and thermal Free Energies -924.434092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6757 -1.3649 1.6062 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9498 -122.1504 -129.9635 -14.8001 -0.5700 3.0054

Report data Creative Commons License
This HTML file Creative Commons License