GENERAL INFO

Title: 000139108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71536
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: -547.340093256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -1.7522 -0.6014 1.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8989 -89.6877 -80.5674 -8.3897 -3.0315 -1.2323

JOB |

Energies

Energy Value Units
SCF Done: -547.340080123 Eh
Zero-point correction 0.356586 Eh
Thermal correction to Energy 0.374658 Eh
Thermal correction to Enthalpy 0.375603 Eh
Thermal correction to Gibbs Free Energy 0.308096 Eh
Sum of electronic and zero-point Energies -546.983494 Eh
Sum of electronic and thermal Energies -546.965422 Eh
Sum of electronic and thermal Enthalpies -546.964478 Eh
Sum of electronic and thermal Free Energies -547.031984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1559 -1.7219 0.6833 1.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8970 -89.5243 -80.7506 8.2331 -3.4558 1.7067

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