GENERAL INFO

Title: 000114558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.989545947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5029 1.2751 -1.9799 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3373 -88.9570 -89.4160 -6.2154 10.1706 3.8106

JOB |

Energies

Energy Value Units
SCF Done: -582.989516637 Eh
Zero-point correction 0.318040 Eh
Thermal correction to Energy 0.334089 Eh
Thermal correction to Enthalpy 0.335033 Eh
Thermal correction to Gibbs Free Energy 0.274323 Eh
Sum of electronic and zero-point Energies -582.671477 Eh
Sum of electronic and thermal Energies -582.655427 Eh
Sum of electronic and thermal Enthalpies -582.654483 Eh
Sum of electronic and thermal Free Energies -582.715193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 1.2781 -1.9808 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2696 -89.3159 -89.0870 -6.1610 10.1331 4.0323

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