GENERAL INFO

Title: 000141704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.625361882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0235 -0.4414 -1.1274 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5538 -47.8335 -50.6897 3.2457 1.9419 -2.4060

JOB |

Energies

Energy Value Units
SCF Done: -348.625362241 Eh
Zero-point correction 0.170982 Eh
Thermal correction to Energy 0.181607 Eh
Thermal correction to Enthalpy 0.182551 Eh
Thermal correction to Gibbs Free Energy 0.134168 Eh
Sum of electronic and zero-point Energies -348.454380 Eh
Sum of electronic and thermal Energies -348.443755 Eh
Sum of electronic and thermal Enthalpies -348.442811 Eh
Sum of electronic and thermal Free Energies -348.491194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9936 0.4654 -1.1703 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2962 -47.9588 -50.7000 3.2655 -1.7323 2.5502

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