GENERAL INFO

Title: 000049859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.428674214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 2.1595 1.9599 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6279 -71.2218 -70.0060 6.1909 5.0895 -2.5208

JOB |

Energies

Energy Value Units
SCF Done: -466.428618133 Eh
Zero-point correction 0.255186 Eh
Thermal correction to Energy 0.268607 Eh
Thermal correction to Enthalpy 0.269552 Eh
Thermal correction to Gibbs Free Energy 0.215820 Eh
Sum of electronic and zero-point Energies -466.173432 Eh
Sum of electronic and thermal Energies -466.160011 Eh
Sum of electronic and thermal Enthalpies -466.159066 Eh
Sum of electronic and thermal Free Energies -466.212798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0478 2.4005 -1.7328 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1268 -72.7225 -69.2281 -6.8383 4.3697 2.4923

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