GENERAL INFO

Title: 000113433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -663.893824822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 1.7622 0.5731 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5440 -106.5081 -99.5838 5.7057 3.5950 2.0782

JOB |

Energies

Energy Value Units
SCF Done: -663.893691487 Eh
Zero-point correction 0.419370 Eh
Thermal correction to Energy 0.439125 Eh
Thermal correction to Enthalpy 0.440069 Eh
Thermal correction to Gibbs Free Energy 0.371823 Eh
Sum of electronic and zero-point Energies -663.474322 Eh
Sum of electronic and thermal Energies -663.454567 Eh
Sum of electronic and thermal Enthalpies -663.453623 Eh
Sum of electronic and thermal Free Energies -663.521868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 1.8231 -0.2840 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4058 -105.8389 -100.3891 -6.0804 2.6402 -3.0617

Report data Creative Commons License
This HTML file Creative Commons License