GENERAL INFO

Title: 000182344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -502.342155864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 1.6175 -0.3476 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3838 -66.7359 -68.7384 1.7797 4.6552 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -502.342146160 Eh
Zero-point correction 0.236334 Eh
Thermal correction to Energy 0.247273 Eh
Thermal correction to Enthalpy 0.248217 Eh
Thermal correction to Gibbs Free Energy 0.200758 Eh
Sum of electronic and zero-point Energies -502.105813 Eh
Sum of electronic and thermal Energies -502.094873 Eh
Sum of electronic and thermal Enthalpies -502.093929 Eh
Sum of electronic and thermal Free Energies -502.141389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 1.5954 -0.3346 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4125 -66.7978 -68.6334 1.6850 4.7286 -0.0018

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