GENERAL INFO

Title: 000262801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168148
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: -466.439950545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1078 2.7575 1.1869 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2855 -75.1319 -69.6960 5.0009 1.7562 -3.2172

JOB |

Energies

Energy Value Units
SCF Done: -466.439964648 Eh
Zero-point correction 0.256731 Eh
Thermal correction to Energy 0.269525 Eh
Thermal correction to Enthalpy 0.270469 Eh
Thermal correction to Gibbs Free Energy 0.217389 Eh
Sum of electronic and zero-point Energies -466.183233 Eh
Sum of electronic and thermal Energies -466.170440 Eh
Sum of electronic and thermal Enthalpies -466.169496 Eh
Sum of electronic and thermal Free Energies -466.222575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7033 1.2967 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9928 -75.1566 -70.0324 4.8342 -1.9086 3.5652

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