GENERAL INFO

Title: 000185797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110859
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: -585.364506125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6747 0.6763 1.1797 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4426 -89.9952 -89.2669 -5.2100 -7.3041 -1.7931

JOB |

Energies

Energy Value Units
SCF Done: -585.364505615 Eh
Zero-point correction 0.361338 Eh
Thermal correction to Energy 0.380154 Eh
Thermal correction to Enthalpy 0.381098 Eh
Thermal correction to Gibbs Free Energy 0.311309 Eh
Sum of electronic and zero-point Energies -585.003167 Eh
Sum of electronic and thermal Energies -584.984352 Eh
Sum of electronic and thermal Enthalpies -584.983407 Eh
Sum of electronic and thermal Free Energies -585.053197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 0.5882 -1.2141 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8957 -89.6560 -89.4055 4.6050 -7.6588 1.7000

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