GENERAL INFO

Title: 000084799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54657
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: -502.339339630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.9162 0.0007 0.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7457 -65.6643 -76.2988 0.0041 -10.7395 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -502.339231358 Eh
Zero-point correction 0.229952 Eh
Thermal correction to Energy 0.244062 Eh
Thermal correction to Enthalpy 0.245007 Eh
Thermal correction to Gibbs Free Energy 0.189274 Eh
Sum of electronic and zero-point Energies -502.109279 Eh
Sum of electronic and thermal Energies -502.095169 Eh
Sum of electronic and thermal Enthalpies -502.094225 Eh
Sum of electronic and thermal Free Energies -502.149958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.9168 -0.0006 0.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2630 -65.6385 -80.7843 0.0040 7.8335 -0.0190

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