GENERAL INFO

Title: 000012777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.105448352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5892 5.2302 0.4402 5.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7205 -69.5305 -59.4484 7.4548 0.0217 -0.7570

JOB |

Energies

Energy Value Units
SCF Done: -463.105430474 Eh
Zero-point correction 0.207101 Eh
Thermal correction to Energy 0.217899 Eh
Thermal correction to Enthalpy 0.218843 Eh
Thermal correction to Gibbs Free Energy 0.170063 Eh
Sum of electronic and zero-point Energies -462.898330 Eh
Sum of electronic and thermal Energies -462.887532 Eh
Sum of electronic and thermal Enthalpies -462.886588 Eh
Sum of electronic and thermal Free Energies -462.935368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 -5.2631 0.1065 5.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3219 -70.3604 -59.4002 7.5387 0.4499 -0.1497

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