GENERAL INFO

Title: 000078070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53399
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: -427.190739951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8987 2.1420 -1.2517 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7594 -63.0626 -61.5042 -8.8417 4.9762 0.5084

JOB |

Energies

Energy Value Units
SCF Done: -427.190737335 Eh
Zero-point correction 0.230964 Eh
Thermal correction to Energy 0.241616 Eh
Thermal correction to Enthalpy 0.242560 Eh
Thermal correction to Gibbs Free Energy 0.194021 Eh
Sum of electronic and zero-point Energies -426.959773 Eh
Sum of electronic and thermal Energies -426.949121 Eh
Sum of electronic and thermal Enthalpies -426.948177 Eh
Sum of electronic and thermal Free Energies -426.996717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9034 2.1401 1.2480 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9347 -62.8743 -61.6781 8.8613 5.1057 -0.5956

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