GENERAL INFO

Title: 000077376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48072
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: -389.140773672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1411 0.0080 -0.2046 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5809 -56.3443 -55.3660 0.9925 2.3634 0.9383

JOB |

Energies

Energy Value Units
SCF Done: -389.140715410 Eh
Zero-point correction 0.226051 Eh
Thermal correction to Energy 0.235710 Eh
Thermal correction to Enthalpy 0.236654 Eh
Thermal correction to Gibbs Free Energy 0.192466 Eh
Sum of electronic and zero-point Energies -388.914665 Eh
Sum of electronic and thermal Energies -388.905006 Eh
Sum of electronic and thermal Enthalpies -388.904061 Eh
Sum of electronic and thermal Free Energies -388.948249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1404 0.0146 0.2125 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4897 -56.2891 -55.4554 -1.1432 -2.3654 0.9517

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