GENERAL INFO

Title: 000137246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.207088537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -1.7880 -2.0985 3.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6186 -62.9493 -63.3619 5.2289 6.9799 -1.8278

JOB |

Energies

Energy Value Units
SCF Done: -427.207095935 Eh
Zero-point correction 0.230418 Eh
Thermal correction to Energy 0.241489 Eh
Thermal correction to Enthalpy 0.242433 Eh
Thermal correction to Gibbs Free Energy 0.193485 Eh
Sum of electronic and zero-point Energies -426.976678 Eh
Sum of electronic and thermal Energies -426.965607 Eh
Sum of electronic and thermal Enthalpies -426.964663 Eh
Sum of electronic and thermal Free Energies -427.013610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3241 1.8128 2.1069 3.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4326 -63.1945 -63.5424 -5.3740 -7.0663 -2.0544

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