GENERAL INFO

Title: 000144147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77430
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: -389.109466412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8614 -0.3776 1.2006 1.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8886 -51.9795 -58.9716 -0.5922 -0.7368 -1.6850

JOB |

Energies

Energy Value Units
SCF Done: -389.109440456 Eh
Zero-point correction 0.221076 Eh
Thermal correction to Energy 0.233487 Eh
Thermal correction to Enthalpy 0.234431 Eh
Thermal correction to Gibbs Free Energy 0.182631 Eh
Sum of electronic and zero-point Energies -388.888364 Eh
Sum of electronic and thermal Energies -388.875953 Eh
Sum of electronic and thermal Enthalpies -388.875009 Eh
Sum of electronic and thermal Free Energies -388.926809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9615 -0.0126 1.1836 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7385 -53.2936 -58.8216 -2.4330 -0.0026 2.1957

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