GENERAL INFO

Title: 000104307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.128956880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7536 -1.0770 2.1914 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6613 -57.2658 -57.8603 4.7962 -9.7646 0.5138

JOB |

Energies

Energy Value Units
SCF Done: -389.128971009 Eh
Zero-point correction 0.221797 Eh
Thermal correction to Energy 0.233600 Eh
Thermal correction to Enthalpy 0.234545 Eh
Thermal correction to Gibbs Free Energy 0.182981 Eh
Sum of electronic and zero-point Energies -388.907174 Eh
Sum of electronic and thermal Energies -388.895371 Eh
Sum of electronic and thermal Enthalpies -388.894426 Eh
Sum of electronic and thermal Free Energies -388.945990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 0.3074 -2.4150 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0304 -56.9957 -58.1647 -1.3736 10.9928 0.1555

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