GENERAL INFO

Title: 000019800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -547.332215448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3731 -1.5581 0.1672 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9144 -94.8156 -82.0385 5.1874 -1.9376 1.2682

JOB |

Energies

Energy Value Units
SCF Done: -547.332209238 Eh
Zero-point correction 0.356776 Eh
Thermal correction to Energy 0.373930 Eh
Thermal correction to Enthalpy 0.374874 Eh
Thermal correction to Gibbs Free Energy 0.309616 Eh
Sum of electronic and zero-point Energies -546.975434 Eh
Sum of electronic and thermal Energies -546.958280 Eh
Sum of electronic and thermal Enthalpies -546.957335 Eh
Sum of electronic and thermal Free Energies -547.022593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4018 -1.5153 0.2845 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1442 -94.3740 -82.2880 5.1424 -2.3212 2.2150

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