GENERAL INFO

Title: 000008207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5455
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: -586.583635619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -1.8111 0.0101 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5973 -93.5957 -90.2238 16.1585 -0.0895 0.0503

JOB |

Energies

Energy Value Units
SCF Done: -586.583636009 Eh
Zero-point correction 0.385371 Eh
Thermal correction to Energy 0.404771 Eh
Thermal correction to Enthalpy 0.405716 Eh
Thermal correction to Gibbs Free Energy 0.335041 Eh
Sum of electronic and zero-point Energies -586.198265 Eh
Sum of electronic and thermal Energies -586.178865 Eh
Sum of electronic and thermal Enthalpies -586.177920 Eh
Sum of electronic and thermal Free Energies -586.248595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 1.8112 0.0017 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5863 -93.6370 -90.2233 16.1542 0.0127 0.0023

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