GENERAL INFO

Title: 000011467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7195
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: -466.438853043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3062 1.1760 -1.2705 1.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5799 -66.9216 -71.2096 -4.1760 0.8600 2.1021

JOB |

Energies

Energy Value Units
SCF Done: -466.438868505 Eh
Zero-point correction 0.256890 Eh
Thermal correction to Energy 0.269738 Eh
Thermal correction to Enthalpy 0.270682 Eh
Thermal correction to Gibbs Free Energy 0.218496 Eh
Sum of electronic and zero-point Energies -466.181979 Eh
Sum of electronic and thermal Energies -466.169131 Eh
Sum of electronic and thermal Enthalpies -466.168186 Eh
Sum of electronic and thermal Free Energies -466.220372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2948 1.2087 1.2423 1.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6114 -67.0644 -71.1119 4.1733 0.7572 -2.2007

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