GENERAL INFO

Title: 000017858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11442
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: -546.096699248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 1.5065 0.3216 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3035 -83.3527 -81.1772 -11.7689 -2.1442 -1.5435

JOB |

Energies

Energy Value Units
SCF Done: -546.096647549 Eh
Zero-point correction 0.334397 Eh
Thermal correction to Energy 0.351438 Eh
Thermal correction to Enthalpy 0.352382 Eh
Thermal correction to Gibbs Free Energy 0.285960 Eh
Sum of electronic and zero-point Energies -545.762250 Eh
Sum of electronic and thermal Energies -545.745210 Eh
Sum of electronic and thermal Enthalpies -545.744266 Eh
Sum of electronic and thermal Free Energies -545.810688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2696 1.5403 -0.0452 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8257 -83.8613 -80.6865 12.1475 -0.1024 1.1264

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