GENERAL INFO

Title: 000136445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -311.815278305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3606 -0.1450 -1.4829 1.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2137 -46.2062 -46.5451 0.3281 4.5180 -0.1006

JOB |

Energies

Energy Value Units
SCF Done: -311.815284954 Eh
Zero-point correction 0.189205 Eh
Thermal correction to Energy 0.198925 Eh
Thermal correction to Enthalpy 0.199869 Eh
Thermal correction to Gibbs Free Energy 0.154431 Eh
Sum of electronic and zero-point Energies -311.626080 Eh
Sum of electronic and thermal Energies -311.616360 Eh
Sum of electronic and thermal Enthalpies -311.615416 Eh
Sum of electronic and thermal Free Energies -311.660854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 0.0687 -1.4893 1.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1767 -46.1948 -46.7420 0.1465 -4.5160 0.0403

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