GENERAL INFO

Title: 000231929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O
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: -547.330112958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9776 -0.0510 0.8347 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1834 -85.8093 -81.5330 2.0066 -3.6136 1.5279

JOB |

Energies

Energy Value Units
SCF Done: -547.330108166 Eh
Zero-point correction 0.357066 Eh
Thermal correction to Energy 0.374808 Eh
Thermal correction to Enthalpy 0.375752 Eh
Thermal correction to Gibbs Free Energy 0.310420 Eh
Sum of electronic and zero-point Energies -546.973042 Eh
Sum of electronic and thermal Energies -546.955300 Eh
Sum of electronic and thermal Enthalpies -546.954356 Eh
Sum of electronic and thermal Free Energies -547.019688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 0.1583 -0.8335 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2222 -86.1340 -81.2157 -2.4773 3.4298 0.9273

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