GENERAL INFO

Title: 000222995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.255941512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 3.9756 -0.4578 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2030 -73.8443 -67.5262 -4.0880 -0.1985 1.2801

JOB |

Energies

Energy Value Units
SCF Done: -465.255935380 Eh
Zero-point correction 0.234814 Eh
Thermal correction to Energy 0.247171 Eh
Thermal correction to Enthalpy 0.248115 Eh
Thermal correction to Gibbs Free Energy 0.196676 Eh
Sum of electronic and zero-point Energies -465.021121 Eh
Sum of electronic and thermal Energies -465.008764 Eh
Sum of electronic and thermal Enthalpies -465.007820 Eh
Sum of electronic and thermal Free Energies -465.059260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6773 3.9970 0.4648 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1052 -74.2571 -67.5400 4.0457 -0.1924 -1.3584

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