GENERAL INFO

Title: 000144964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.340105031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9337 -1.4527 -0.6443 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9398 -71.0263 -67.3933 1.6983 0.7649 -1.4723

JOB |

Energies

Energy Value Units
SCF Done: -502.340126391 Eh
Zero-point correction 0.229830 Eh
Thermal correction to Energy 0.243850 Eh
Thermal correction to Enthalpy 0.244794 Eh
Thermal correction to Gibbs Free Energy 0.188529 Eh
Sum of electronic and zero-point Energies -502.110296 Eh
Sum of electronic and thermal Energies -502.096276 Eh
Sum of electronic and thermal Enthalpies -502.095332 Eh
Sum of electronic and thermal Free Energies -502.151598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8884 1.6121 -0.0918 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9384 -71.2873 -66.9622 -1.4564 0.1575 0.6522

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