GENERAL INFO

Title: 000155716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 2
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: -849.597784364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 -0.7901 -1.6713 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2896 -111.1945 -126.0528 0.2492 -0.2388 1.3401

JOB |

Energies

Energy Value Units
SCF Done: -849.597763860 Eh
Zero-point correction 0.369956 Eh
Thermal correction to Energy 0.390768 Eh
Thermal correction to Enthalpy 0.391712 Eh
Thermal correction to Gibbs Free Energy 0.318625 Eh
Sum of electronic and zero-point Energies -849.227808 Eh
Sum of electronic and thermal Energies -849.206996 Eh
Sum of electronic and thermal Enthalpies -849.206052 Eh
Sum of electronic and thermal Free Energies -849.279138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1055 0.5909 -1.7494 1.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4272 -111.7561 -125.4241 1.0357 0.1864 -2.6902

Report data Creative Commons License
This HTML file Creative Commons License