GENERAL INFO

Title: 000010282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7722
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: -466.434674289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6263 1.9731 0.0777 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0826 -73.3429 -67.7511 -1.0269 -1.3004 -1.8440

JOB |

Energies

Energy Value Units
SCF Done: -466.434664644 Eh
Zero-point correction 0.257416 Eh
Thermal correction to Energy 0.270113 Eh
Thermal correction to Enthalpy 0.271057 Eh
Thermal correction to Gibbs Free Energy 0.219311 Eh
Sum of electronic and zero-point Energies -466.177249 Eh
Sum of electronic and thermal Energies -466.164552 Eh
Sum of electronic and thermal Enthalpies -466.163607 Eh
Sum of electronic and thermal Free Energies -466.215354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6308 -1.9692 -0.0814 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8571 -73.4686 -67.7509 0.9537 1.2657 -1.7864

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