GENERAL INFO

Title: 000111843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88326
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: -390.324271076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -1.5105 -0.0072 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7986 -59.5251 -58.0047 -3.6686 -0.0153 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.324269494 Eh
Zero-point correction 0.245343 Eh
Thermal correction to Energy 0.257883 Eh
Thermal correction to Enthalpy 0.258827 Eh
Thermal correction to Gibbs Free Energy 0.205650 Eh
Sum of electronic and zero-point Energies -390.078927 Eh
Sum of electronic and thermal Energies -390.066387 Eh
Sum of electronic and thermal Enthalpies -390.065442 Eh
Sum of electronic and thermal Free Energies -390.118619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 1.5105 0.0027 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7682 -59.5732 -58.0048 3.6518 0.0056 0.0013

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