GENERAL INFO

Title: 000243078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.451948882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 1.2731 -2.4576 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4757 -70.4075 -71.2676 -0.1924 -0.5848 3.0993

JOB |

Energies

Energy Value Units
SCF Done: -466.451993720 Eh
Zero-point correction 0.258105 Eh
Thermal correction to Energy 0.270779 Eh
Thermal correction to Enthalpy 0.271723 Eh
Thermal correction to Gibbs Free Energy 0.217628 Eh
Sum of electronic and zero-point Energies -466.193889 Eh
Sum of electronic and thermal Energies -466.181215 Eh
Sum of electronic and thermal Enthalpies -466.180271 Eh
Sum of electronic and thermal Free Energies -466.234366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 1.6019 -2.2598 2.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4193 -71.4012 -70.3316 -0.2391 -0.4170 3.1675

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