GENERAL INFO

Title: 000010362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7656
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: -466.456498034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0598 2.5802 1.3542 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8727 -74.2016 -68.3010 6.7786 2.8354 -2.5139

JOB |

Energies

Energy Value Units
SCF Done: -466.456552559 Eh
Zero-point correction 0.258213 Eh
Thermal correction to Energy 0.270650 Eh
Thermal correction to Enthalpy 0.271594 Eh
Thermal correction to Gibbs Free Energy 0.219999 Eh
Sum of electronic and zero-point Energies -466.198339 Eh
Sum of electronic and thermal Energies -466.185902 Eh
Sum of electronic and thermal Enthalpies -466.184958 Eh
Sum of electronic and thermal Free Energies -466.236554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9935 -2.6621 1.2936 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7145 -74.8439 -68.1007 6.9901 -2.6135 2.3971

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