GENERAL INFO

Title: 000021363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14374
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: -463.118886882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3415 -0.9919 0.9006 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6791 -62.5867 -63.9848 0.2270 -1.4644 2.9125

JOB |

Energies

Energy Value Units
SCF Done: -463.118942091 Eh
Zero-point correction 0.208521 Eh
Thermal correction to Energy 0.218604 Eh
Thermal correction to Enthalpy 0.219548 Eh
Thermal correction to Gibbs Free Energy 0.172144 Eh
Sum of electronic and zero-point Energies -462.910421 Eh
Sum of electronic and thermal Energies -462.900338 Eh
Sum of electronic and thermal Enthalpies -462.899394 Eh
Sum of electronic and thermal Free Energies -462.946798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.0110 -0.8878 1.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6736 -62.6761 -63.9244 -0.1020 -1.4026 -2.9774

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