GENERAL INFO

Title: 000232577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O2
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: -622.455394907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2588 -90.4001 -88.5812 -9.7803 -0.0024 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -622.455395073 Eh
Zero-point correction 0.360895 Eh
Thermal correction to Energy 0.380259 Eh
Thermal correction to Enthalpy 0.381203 Eh
Thermal correction to Gibbs Free Energy 0.309903 Eh
Sum of electronic and zero-point Energies -622.094500 Eh
Sum of electronic and thermal Energies -622.075136 Eh
Sum of electronic and thermal Enthalpies -622.074192 Eh
Sum of electronic and thermal Free Energies -622.145492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2358 -90.4230 -88.5813 9.7708 -0.0022 -0.0008

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