GENERAL INFO

Title: 000095597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.243138875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 -0.1883 -2.8288 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5356 -68.1161 -69.2430 0.6975 10.9469 -0.2070

JOB |

Energies

Energy Value Units
SCF Done: -465.243131113 Eh
Zero-point correction 0.235830 Eh
Thermal correction to Energy 0.247666 Eh
Thermal correction to Enthalpy 0.248611 Eh
Thermal correction to Gibbs Free Energy 0.197082 Eh
Sum of electronic and zero-point Energies -465.007301 Eh
Sum of electronic and thermal Energies -464.995465 Eh
Sum of electronic and thermal Enthalpies -464.994521 Eh
Sum of electronic and thermal Free Energies -465.046049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 0.1485 -2.8591 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4868 -68.0987 -69.6265 0.5758 -11.1407 0.0760

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