GENERAL INFO

Title: 000101680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82515
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: -466.439399203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1293 0.8025 0.8009 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8796 -71.2858 -70.0417 1.0071 2.5826 -2.0064

JOB |

Energies

Energy Value Units
SCF Done: -466.439379076 Eh
Zero-point correction 0.259348 Eh
Thermal correction to Energy 0.270420 Eh
Thermal correction to Enthalpy 0.271364 Eh
Thermal correction to Gibbs Free Energy 0.224606 Eh
Sum of electronic and zero-point Energies -466.180031 Eh
Sum of electronic and thermal Energies -466.168959 Eh
Sum of electronic and thermal Enthalpies -466.168015 Eh
Sum of electronic and thermal Free Energies -466.214773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1842 0.7794 -0.7424 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2756 -71.2882 -69.7476 -1.3236 2.8019 1.8595

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