GENERAL INFO

Title: 000169202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102905
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: -466.389794474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2807 1.3717 1.1772 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6301 -71.2165 -65.2378 -6.3298 -1.5481 -3.1345

JOB |

Energies

Energy Value Units
SCF Done: -466.389821995 Eh
Zero-point correction 0.256175 Eh
Thermal correction to Energy 0.269246 Eh
Thermal correction to Enthalpy 0.270190 Eh
Thermal correction to Gibbs Free Energy 0.217233 Eh
Sum of electronic and zero-point Energies -466.133647 Eh
Sum of electronic and thermal Energies -466.120576 Eh
Sum of electronic and thermal Enthalpies -466.119632 Eh
Sum of electronic and thermal Free Energies -466.172589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 1.1242 -1.4659 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4826 -69.6103 -66.8679 5.1593 -3.6734 4.1799

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