GENERAL INFO

Title: 000029653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.585654836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3150 -0.7212 0.9503 1.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7192 -67.4071 -65.6576 1.9047 1.8445 1.7963

JOB |

Energies

Energy Value Units
SCF Done: -429.585641540 Eh
Zero-point correction 0.272580 Eh
Thermal correction to Energy 0.286240 Eh
Thermal correction to Enthalpy 0.287184 Eh
Thermal correction to Gibbs Free Energy 0.232626 Eh
Sum of electronic and zero-point Energies -429.313061 Eh
Sum of electronic and thermal Energies -429.299402 Eh
Sum of electronic and thermal Enthalpies -429.298458 Eh
Sum of electronic and thermal Free Energies -429.353016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3581 0.8617 -0.7517 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7457 -67.9950 -64.9974 -1.7613 -2.1509 1.2852

Report data Creative Commons License
This HTML file Creative Commons License