GENERAL INFO

Title: 000142558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76296
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: -586.530330582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 1.3726 0.7472 1.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4537 -91.2952 -94.0260 0.1046 0.7050 -2.8750

JOB |

Energies

Energy Value Units
SCF Done: -586.530225051 Eh
Zero-point correction 0.383780 Eh
Thermal correction to Energy 0.401659 Eh
Thermal correction to Enthalpy 0.402603 Eh
Thermal correction to Gibbs Free Energy 0.342969 Eh
Sum of electronic and zero-point Energies -586.146445 Eh
Sum of electronic and thermal Energies -586.128566 Eh
Sum of electronic and thermal Enthalpies -586.127622 Eh
Sum of electronic and thermal Free Energies -586.187256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 -1.4051 0.7371 1.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3877 -91.4112 -94.0105 0.0518 -0.3933 2.9917

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