GENERAL INFO

Title: 000111442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -739.056506078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7350 -0.3984 -1.2839 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1490 -102.9372 -110.9247 -1.6038 -8.0854 -2.7132

JOB |

Energies

Energy Value Units
SCF Done: -739.056486169 Eh
Zero-point correction 0.420506 Eh
Thermal correction to Energy 0.442366 Eh
Thermal correction to Enthalpy 0.443310 Eh
Thermal correction to Gibbs Free Energy 0.367091 Eh
Sum of electronic and zero-point Energies -738.635980 Eh
Sum of electronic and thermal Energies -738.614121 Eh
Sum of electronic and thermal Enthalpies -738.613176 Eh
Sum of electronic and thermal Free Energies -738.689395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7487 -0.4788 1.2366 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5219 -103.2550 -110.4483 2.3479 -7.8310 3.1438

Report data Creative Commons License
This HTML file Creative Commons License