GENERAL INFO

Title: 000097882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62344
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: -502.338748351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 1.7831 0.0039 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5625 -72.4896 -68.0036 5.5334 0.0340 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -502.338746891 Eh
Zero-point correction 0.231822 Eh
Thermal correction to Energy 0.245739 Eh
Thermal correction to Enthalpy 0.246683 Eh
Thermal correction to Gibbs Free Energy 0.189589 Eh
Sum of electronic and zero-point Energies -502.106925 Eh
Sum of electronic and thermal Energies -502.093008 Eh
Sum of electronic and thermal Enthalpies -502.092064 Eh
Sum of electronic and thermal Free Energies -502.149158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 -1.7812 -0.0005 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4016 -72.7038 -68.0036 5.5166 -0.0058 -0.0031

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