GENERAL INFO

Title: 000245828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32O2
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: -740.229574572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3847 0.0006 0.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8514 -107.7169 -111.7000 0.0013 -4.2877 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -740.229553037 Eh
Zero-point correction 0.442889 Eh
Thermal correction to Energy 0.466503 Eh
Thermal correction to Enthalpy 0.467448 Eh
Thermal correction to Gibbs Free Energy 0.385755 Eh
Sum of electronic and zero-point Energies -739.786664 Eh
Sum of electronic and thermal Energies -739.763050 Eh
Sum of electronic and thermal Enthalpies -739.762105 Eh
Sum of electronic and thermal Free Energies -739.843798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3846 0.0002 0.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6096 -107.7053 -111.9423 -0.0024 4.1418 0.0009

Report data Creative Commons License
This HTML file Creative Commons License