GENERAL INFO

Title: 000106692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -585.346693913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4397 0.3138 1.3460 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2691 -87.9712 -89.8238 -2.4344 -10.2234 -2.6135

JOB |

Energies

Energy Value Units
SCF Done: -585.346676367 Eh
Zero-point correction 0.362410 Eh
Thermal correction to Energy 0.380779 Eh
Thermal correction to Enthalpy 0.381723 Eh
Thermal correction to Gibbs Free Energy 0.311164 Eh
Sum of electronic and zero-point Energies -584.984267 Eh
Sum of electronic and thermal Energies -584.965897 Eh
Sum of electronic and thermal Enthalpies -584.964953 Eh
Sum of electronic and thermal Free Energies -585.035513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4396 0.6141 1.2388 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8153 -89.2373 -88.5371 -4.8359 -9.4811 -2.7762

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