GENERAL INFO

Title: 000090350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57416
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: -466.411854095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8127 -0.2089 1.5059 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4811 -69.3808 -66.8395 1.0592 -5.2472 -1.2156

JOB |

Energies

Energy Value Units
SCF Done: -466.411938507 Eh
Zero-point correction 0.258788 Eh
Thermal correction to Energy 0.270362 Eh
Thermal correction to Enthalpy 0.271306 Eh
Thermal correction to Gibbs Free Energy 0.223042 Eh
Sum of electronic and zero-point Energies -466.153151 Eh
Sum of electronic and thermal Energies -466.141576 Eh
Sum of electronic and thermal Enthalpies -466.140632 Eh
Sum of electronic and thermal Free Energies -466.188897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 -0.4119 1.4522 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7013 -68.2509 -67.9024 1.7350 -4.8319 -2.2261

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