GENERAL INFO

Title: 000051144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -661.718725778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7038 -1.3743 -2.6239 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8922 -100.0728 -97.4937 3.5660 2.7485 -8.4880

JOB |

Energies

Energy Value Units
SCF Done: -661.718747797 Eh
Zero-point correction 0.388829 Eh
Thermal correction to Energy 0.409281 Eh
Thermal correction to Enthalpy 0.410225 Eh
Thermal correction to Gibbs Free Energy 0.335731 Eh
Sum of electronic and zero-point Energies -661.329918 Eh
Sum of electronic and thermal Energies -661.309467 Eh
Sum of electronic and thermal Enthalpies -661.308523 Eh
Sum of electronic and thermal Free Energies -661.383016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 -1.3711 2.6450 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6386 -99.9953 -97.5077 -3.3837 2.5847 8.4587

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