GENERAL INFO

Title: 000028488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -351.080946967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1557 -1.0214 -1.0723 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2498 -53.4721 -52.3929 0.3081 0.3011 -0.5705

JOB |

Energies

Energy Value Units
SCF Done: -351.080942814 Eh
Zero-point correction 0.215369 Eh
Thermal correction to Energy 0.226516 Eh
Thermal correction to Enthalpy 0.227460 Eh
Thermal correction to Gibbs Free Energy 0.179862 Eh
Sum of electronic and zero-point Energies -350.865574 Eh
Sum of electronic and thermal Energies -350.854427 Eh
Sum of electronic and thermal Enthalpies -350.853483 Eh
Sum of electronic and thermal Free Energies -350.901080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1717 0.9806 1.1073 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2614 -53.5559 -52.4798 -0.2076 -0.4129 -0.7097

Report data Creative Commons License
This HTML file Creative Commons License