GENERAL INFO

Title: 000086128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.110178469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 -0.2607 1.6939 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2762 -79.5927 -84.5566 -1.6146 2.6084 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -546.110184349 Eh
Zero-point correction 0.331920 Eh
Thermal correction to Energy 0.349499 Eh
Thermal correction to Enthalpy 0.350443 Eh
Thermal correction to Gibbs Free Energy 0.285134 Eh
Sum of electronic and zero-point Energies -545.778265 Eh
Sum of electronic and thermal Energies -545.760686 Eh
Sum of electronic and thermal Enthalpies -545.759741 Eh
Sum of electronic and thermal Free Energies -545.825050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 0.2292 -1.6989 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2609 -79.6616 -84.6148 1.7058 -2.5025 0.5141

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