GENERAL INFO

Title: 000142583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76275
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: -427.206275809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 2.7532 1.7300 3.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1797 -67.6067 -62.3586 1.9720 1.1638 -3.2337

JOB |

Energies

Energy Value Units
SCF Done: -427.206312630 Eh
Zero-point correction 0.230300 Eh
Thermal correction to Energy 0.241420 Eh
Thermal correction to Enthalpy 0.242364 Eh
Thermal correction to Gibbs Free Energy 0.194437 Eh
Sum of electronic and zero-point Energies -426.976012 Eh
Sum of electronic and thermal Energies -426.964892 Eh
Sum of electronic and thermal Enthalpies -426.963948 Eh
Sum of electronic and thermal Free Energies -427.011876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 2.8138 -1.6917 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9783 -68.0604 -62.1165 -1.6306 0.9466 3.1413

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