GENERAL INFO

Title: 000062497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.826254488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 1.5540 -0.2718 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0137 -58.7641 -55.7849 -1.0492 0.1781 0.4523

JOB |

Energies

Energy Value Units
SCF Done: -423.826286302 Eh
Zero-point correction 0.175458 Eh
Thermal correction to Energy 0.186529 Eh
Thermal correction to Enthalpy 0.187473 Eh
Thermal correction to Gibbs Free Energy 0.137446 Eh
Sum of electronic and zero-point Energies -423.650828 Eh
Sum of electronic and thermal Energies -423.639757 Eh
Sum of electronic and thermal Enthalpies -423.638813 Eh
Sum of electronic and thermal Free Energies -423.688841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4559 -1.5790 0.0065 1.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1299 -58.7088 -55.7201 0.9201 -0.0332 0.0017

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