GENERAL INFO

Title: 000096021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64638
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: -503.513298463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7952 -1.0337 0.2269 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4690 -67.6857 -70.5050 -0.1114 3.2557 -1.4552

JOB |

Energies

Energy Value Units
SCF Done: -503.513294886 Eh
Zero-point correction 0.256572 Eh
Thermal correction to Energy 0.269071 Eh
Thermal correction to Enthalpy 0.270015 Eh
Thermal correction to Gibbs Free Energy 0.219505 Eh
Sum of electronic and zero-point Energies -503.256723 Eh
Sum of electronic and thermal Energies -503.244224 Eh
Sum of electronic and thermal Enthalpies -503.243280 Eh
Sum of electronic and thermal Free Energies -503.293789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7492 1.0704 0.2120 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4705 -67.7331 -70.5933 -0.4090 -3.3220 1.2548

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