GENERAL INFO

Title: 000085984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53885
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: -390.329493905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 -1.7580 0.1829 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9146 -62.4226 -56.2245 -5.1724 -0.8872 -1.7052

JOB |

Energies

Energy Value Units
SCF Done: -390.329491938 Eh
Zero-point correction 0.244481 Eh
Thermal correction to Energy 0.256638 Eh
Thermal correction to Enthalpy 0.257583 Eh
Thermal correction to Gibbs Free Energy 0.207539 Eh
Sum of electronic and zero-point Energies -390.085011 Eh
Sum of electronic and thermal Energies -390.072853 Eh
Sum of electronic and thermal Enthalpies -390.071909 Eh
Sum of electronic and thermal Free Energies -390.121953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 1.3932 -1.2365 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5238 -62.8059 -57.4806 4.4519 -2.6630 3.2198

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