GENERAL INFO

Title: 000108400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86022
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: -466.423453206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 0.8900 1.0516 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5657 -66.3287 -71.5957 1.7077 -0.6068 -1.7733

JOB |

Energies

Energy Value Units
SCF Done: -466.423469316 Eh
Zero-point correction 0.257157 Eh
Thermal correction to Energy 0.269790 Eh
Thermal correction to Enthalpy 0.270735 Eh
Thermal correction to Gibbs Free Energy 0.218427 Eh
Sum of electronic and zero-point Energies -466.166312 Eh
Sum of electronic and thermal Energies -466.153679 Eh
Sum of electronic and thermal Enthalpies -466.152735 Eh
Sum of electronic and thermal Free Energies -466.205042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8916 -1.1192 0.8125 1.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4559 -67.4013 -70.4679 1.4475 1.0633 2.7191

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