GENERAL INFO

Title: 000142490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76345
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: -348.645625756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 1.2459 0.0000 1.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5462 -46.4941 -52.9234 -0.5491 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -348.645627024 Eh
Zero-point correction 0.169686 Eh
Thermal correction to Energy 0.180250 Eh
Thermal correction to Enthalpy 0.181194 Eh
Thermal correction to Gibbs Free Energy 0.133523 Eh
Sum of electronic and zero-point Energies -348.475941 Eh
Sum of electronic and thermal Energies -348.465377 Eh
Sum of electronic and thermal Enthalpies -348.464433 Eh
Sum of electronic and thermal Free Energies -348.512104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 -1.2458 0.0000 1.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5497 -46.5340 -52.9234 -0.5791 -0.0004 0.0003

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