GENERAL INFO

Title: 000075084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.835118744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0687 -1.5253 0.0452 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3119 -110.9746 -106.6451 -14.4055 0.4450 0.0767

JOB |

Energies

Energy Value Units
SCF Done: -737.835121443 Eh
Zero-point correction 0.399690 Eh
Thermal correction to Energy 0.421689 Eh
Thermal correction to Enthalpy 0.422633 Eh
Thermal correction to Gibbs Free Energy 0.344591 Eh
Sum of electronic and zero-point Energies -737.435431 Eh
Sum of electronic and thermal Energies -737.413433 Eh
Sum of electronic and thermal Enthalpies -737.412488 Eh
Sum of electronic and thermal Free Energies -737.490531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0679 -1.5265 -0.0072 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7619 -111.0044 -106.6440 14.7480 0.0849 0.0288

Report data Creative Commons License
This HTML file Creative Commons License