GENERAL INFO

Title: 000242929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.470611075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9800 -0.7823 1.8582 2.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5780 -68.0916 -60.4524 5.4343 -2.7113 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -465.470672162 Eh
Zero-point correction 0.247423 Eh
Thermal correction to Energy 0.260614 Eh
Thermal correction to Enthalpy 0.261558 Eh
Thermal correction to Gibbs Free Energy 0.210428 Eh
Sum of electronic and zero-point Energies -465.223249 Eh
Sum of electronic and thermal Energies -465.210058 Eh
Sum of electronic and thermal Enthalpies -465.209114 Eh
Sum of electronic and thermal Free Energies -465.260244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 1.1591 -1.6667 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4193 -67.9608 -60.8036 -5.7685 1.3147 -1.8182

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