GENERAL INFO

Title: 000021019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14615
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: -351.087118934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2541 -1.2500 -0.6288 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1277 -54.1223 -48.7644 -2.5636 -0.7664 -0.2404

JOB |

Energies

Energy Value Units
SCF Done: -351.087114786 Eh
Zero-point correction 0.216611 Eh
Thermal correction to Energy 0.227420 Eh
Thermal correction to Enthalpy 0.228364 Eh
Thermal correction to Gibbs Free Energy 0.181909 Eh
Sum of electronic and zero-point Energies -350.870504 Eh
Sum of electronic and thermal Energies -350.859695 Eh
Sum of electronic and thermal Enthalpies -350.858751 Eh
Sum of electronic and thermal Free Energies -350.905206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -1.2487 -0.6076 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2234 -54.0923 -48.7383 -2.5797 -0.6850 -0.1513

Report data Creative Commons License
This HTML file Creative Commons License