GENERAL INFO

Title: 000077776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.918302560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 -3.1146 0.0509 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6279 -60.2793 -56.7619 6.5848 -1.5582 -0.2483

JOB |

Energies

Energy Value Units
SCF Done: -387.918270086 Eh
Zero-point correction 0.199480 Eh
Thermal correction to Energy 0.210743 Eh
Thermal correction to Enthalpy 0.211687 Eh
Thermal correction to Gibbs Free Energy 0.160741 Eh
Sum of electronic and zero-point Energies -387.718790 Eh
Sum of electronic and thermal Energies -387.707527 Eh
Sum of electronic and thermal Enthalpies -387.706583 Eh
Sum of electronic and thermal Free Energies -387.757529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3052 -3.0660 -0.5001 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0462 -60.7579 -56.8790 -6.5367 -2.4868 -0.5423

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