GENERAL INFO

Title: 000162627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.553121048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9793 -0.1547 1.7055 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6745 -68.2311 -74.4433 0.3079 5.4539 1.2588

JOB |

Energies

Energy Value Units
SCF Done: -503.553127875 Eh
Zero-point correction 0.254608 Eh
Thermal correction to Energy 0.268065 Eh
Thermal correction to Enthalpy 0.269009 Eh
Thermal correction to Gibbs Free Energy 0.213383 Eh
Sum of electronic and zero-point Energies -503.298520 Eh
Sum of electronic and thermal Energies -503.285063 Eh
Sum of electronic and thermal Enthalpies -503.284119 Eh
Sum of electronic and thermal Free Energies -503.339745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -0.0435 -1.7274 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5184 -68.1020 -74.8517 -0.6572 5.2981 -0.7988

Report data Creative Commons License
This HTML file Creative Commons License