GENERAL INFO

Title: 000033865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -586.582850862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 -1.5204 -1.0014 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4046 -93.9669 -92.0446 11.5332 8.4575 -1.6197

JOB |

Energies

Energy Value Units
SCF Done: -586.582887392 Eh
Zero-point correction 0.384900 Eh
Thermal correction to Energy 0.404217 Eh
Thermal correction to Enthalpy 0.405161 Eh
Thermal correction to Gibbs Free Energy 0.334321 Eh
Sum of electronic and zero-point Energies -586.197987 Eh
Sum of electronic and thermal Energies -586.178670 Eh
Sum of electronic and thermal Enthalpies -586.177726 Eh
Sum of electronic and thermal Free Energies -586.248566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 1.5914 0.8830 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3357 -94.2510 -91.8152 -12.1060 -7.5438 -1.4771

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