GENERAL INFO

Title: 000103814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.275850517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3064 -0.3925 0.5117 1.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2570 -94.0375 -99.2746 -5.1681 6.7736 -2.3091

JOB |

Energies

Energy Value Units
SCF Done: -660.275875885 Eh
Zero-point correction 0.353444 Eh
Thermal correction to Energy 0.370556 Eh
Thermal correction to Enthalpy 0.371500 Eh
Thermal correction to Gibbs Free Energy 0.309794 Eh
Sum of electronic and zero-point Energies -659.922432 Eh
Sum of electronic and thermal Energies -659.905320 Eh
Sum of electronic and thermal Enthalpies -659.904376 Eh
Sum of electronic and thermal Free Energies -659.966082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3177 -0.4580 -0.4212 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5150 -93.4660 -99.5277 5.9716 5.7425 1.6587

Report data Creative Commons License
This HTML file Creative Commons License