GENERAL INFO

Title: 000144264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77346
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: -389.116426028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4672 1.0658 -0.6233 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9646 -53.4260 -57.4574 1.1768 -0.2490 0.6884

JOB |

Energies

Energy Value Units
SCF Done: -389.116427149 Eh
Zero-point correction 0.221438 Eh
Thermal correction to Energy 0.233328 Eh
Thermal correction to Enthalpy 0.234272 Eh
Thermal correction to Gibbs Free Energy 0.183801 Eh
Sum of electronic and zero-point Energies -388.894989 Eh
Sum of electronic and thermal Energies -388.883100 Eh
Sum of electronic and thermal Enthalpies -388.882155 Eh
Sum of electronic and thermal Free Energies -388.932626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4984 -1.1173 0.4255 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7448 -53.7672 -57.1780 -1.4144 0.1784 1.2926

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