GENERAL INFO

Title: 000094221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61908
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: -465.213332832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7472 0.6363 -0.3371 1.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1582 -69.0197 -69.3073 0.3536 0.7921 0.7320

JOB |

Energies

Energy Value Units
SCF Done: -465.213313433 Eh
Zero-point correction 0.233789 Eh
Thermal correction to Energy 0.245335 Eh
Thermal correction to Enthalpy 0.246280 Eh
Thermal correction to Gibbs Free Energy 0.197168 Eh
Sum of electronic and zero-point Energies -464.979524 Eh
Sum of electronic and thermal Energies -464.967978 Eh
Sum of electronic and thermal Enthalpies -464.967034 Eh
Sum of electronic and thermal Free Energies -465.016145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7308 -0.7167 0.2478 1.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1568 -69.2681 -69.0464 -0.3680 -0.6285 0.7166

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