GENERAL INFO

Title: 000021015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.157186559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2666 0.4808 -1.0546 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0964 -119.0012 -124.2876 0.1556 4.0221 -3.7443

JOB |

Energies

Energy Value Units
SCF Done: -853.157175072 Eh
Zero-point correction 0.436901 Eh
Thermal correction to Energy 0.460768 Eh
Thermal correction to Enthalpy 0.461712 Eh
Thermal correction to Gibbs Free Energy 0.379332 Eh
Sum of electronic and zero-point Energies -852.720274 Eh
Sum of electronic and thermal Energies -852.696407 Eh
Sum of electronic and thermal Enthalpies -852.695463 Eh
Sum of electronic and thermal Free Energies -852.777843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2799 -0.5040 1.0402 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9987 -118.8035 -124.7227 -0.0144 -3.8205 -3.6894

Report data Creative Commons License
This HTML file Creative Commons License