GENERAL INFO

Title: 000142339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76466
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: -503.526442951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0257 0.5767 1.5163 2.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2807 -72.1975 -68.5160 0.9774 -3.7790 -0.1954

JOB |

Energies

Energy Value Units
SCF Done: -503.526442230 Eh
Zero-point correction 0.257426 Eh
Thermal correction to Energy 0.270121 Eh
Thermal correction to Enthalpy 0.271065 Eh
Thermal correction to Gibbs Free Energy 0.218164 Eh
Sum of electronic and zero-point Energies -503.269016 Eh
Sum of electronic and thermal Energies -503.256321 Eh
Sum of electronic and thermal Enthalpies -503.255377 Eh
Sum of electronic and thermal Free Energies -503.308278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0225 0.5829 1.5181 2.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3931 -72.1784 -68.5521 0.9729 -3.8536 -0.1319

Report data Creative Commons License
This HTML file Creative Commons License