GENERAL INFO

Title: 000140548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.336757963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7016 0.4615 -1.5710 1.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9715 -60.0086 -61.4039 1.0962 1.4907 1.5259

JOB |

Energies

Energy Value Units
SCF Done: -390.336747280 Eh
Zero-point correction 0.244293 Eh
Thermal correction to Energy 0.256544 Eh
Thermal correction to Enthalpy 0.257488 Eh
Thermal correction to Gibbs Free Energy 0.207486 Eh
Sum of electronic and zero-point Energies -390.092454 Eh
Sum of electronic and thermal Energies -390.080203 Eh
Sum of electronic and thermal Enthalpies -390.079259 Eh
Sum of electronic and thermal Free Energies -390.129261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7031 0.4241 1.5809 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8454 -59.9722 -61.5631 -0.9874 1.4494 -1.4150

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