GENERAL INFO

Title: 000293633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.148752339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3441 -0.6483 -2.7075 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1334 -81.2418 -87.6981 -0.0524 2.0476 0.7272

JOB |

Energies

Energy Value Units
SCF Done: -546.148715215 Eh
Zero-point correction 0.333183 Eh
Thermal correction to Energy 0.350008 Eh
Thermal correction to Enthalpy 0.350952 Eh
Thermal correction to Gibbs Free Energy 0.286391 Eh
Sum of electronic and zero-point Energies -545.815532 Eh
Sum of electronic and thermal Energies -545.798707 Eh
Sum of electronic and thermal Enthalpies -545.797763 Eh
Sum of electronic and thermal Free Energies -545.862324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3558 0.7713 -2.6735 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0902 -80.9980 -87.8417 0.1184 -2.1256 -0.7445

Report data Creative Commons License
This HTML file Creative Commons License