GENERAL INFO

Title: 000037066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23394
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: -466.422982350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9352 2.0579 1.6165 3.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0688 -72.7515 -71.2671 -6.0423 -2.8192 -2.2062

JOB |

Energies

Energy Value Units
SCF Done: -466.422935094 Eh
Zero-point correction 0.254613 Eh
Thermal correction to Energy 0.268716 Eh
Thermal correction to Enthalpy 0.269660 Eh
Thermal correction to Gibbs Free Energy 0.212525 Eh
Sum of electronic and zero-point Energies -466.168322 Eh
Sum of electronic and thermal Energies -466.154219 Eh
Sum of electronic and thermal Enthalpies -466.153275 Eh
Sum of electronic and thermal Free Energies -466.210410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9492 -2.2108 1.3695 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2720 -73.3393 -70.6305 -6.4682 2.0840 1.8501

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