GENERAL INFO

Title: 000031466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2
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: -660.531065050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1441 0.5623 1.4216 2.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5699 -98.0378 -94.7580 1.2134 -3.3209 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -660.531060022 Eh
Zero-point correction 0.368658 Eh
Thermal correction to Energy 0.386938 Eh
Thermal correction to Enthalpy 0.387883 Eh
Thermal correction to Gibbs Free Energy 0.321284 Eh
Sum of electronic and zero-point Energies -660.162402 Eh
Sum of electronic and thermal Energies -660.144122 Eh
Sum of electronic and thermal Enthalpies -660.143177 Eh
Sum of electronic and thermal Free Energies -660.209776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1395 -0.5477 1.4344 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6736 -98.0107 -94.8231 1.2797 3.4029 0.1707

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