GENERAL INFO

Title: 000102844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84029
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: -466.433156686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -0.0617 -2.5011 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4510 -67.1446 -72.0815 1.9443 4.5316 -0.7356

JOB |

Energies

Energy Value Units
SCF Done: -466.433159961 Eh
Zero-point correction 0.253783 Eh
Thermal correction to Energy 0.268401 Eh
Thermal correction to Enthalpy 0.269345 Eh
Thermal correction to Gibbs Free Energy 0.210441 Eh
Sum of electronic and zero-point Energies -466.179377 Eh
Sum of electronic and thermal Energies -466.164759 Eh
Sum of electronic and thermal Enthalpies -466.163815 Eh
Sum of electronic and thermal Free Energies -466.222719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 -0.2387 -2.4881 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6613 -67.3107 -71.6481 2.2779 4.5128 -0.9973

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