GENERAL INFO

Title: 000140159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73912
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: -389.107702665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8840 0.4843 -1.4925 1.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8351 -58.8118 -56.8912 2.3450 -2.6140 -0.8075

JOB |

Energies

Energy Value Units
SCF Done: -389.107695008 Eh
Zero-point correction 0.221362 Eh
Thermal correction to Energy 0.233508 Eh
Thermal correction to Enthalpy 0.234452 Eh
Thermal correction to Gibbs Free Energy 0.181638 Eh
Sum of electronic and zero-point Energies -388.886333 Eh
Sum of electronic and thermal Energies -388.874187 Eh
Sum of electronic and thermal Enthalpies -388.873243 Eh
Sum of electronic and thermal Free Energies -388.926057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 1.0554 1.1644 1.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8307 -58.0952 -57.6812 -3.0993 -1.5142 1.2179

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