GENERAL INFO

Title: 000083671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55247
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: -423.834173909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 -0.0237 -0.0520 0.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1520 -54.4046 -62.5253 -1.2918 4.3566 4.2390

JOB |

Energies

Energy Value Units
SCF Done: -423.834193755 Eh
Zero-point correction 0.174873 Eh
Thermal correction to Energy 0.186256 Eh
Thermal correction to Enthalpy 0.187200 Eh
Thermal correction to Gibbs Free Energy 0.136259 Eh
Sum of electronic and zero-point Energies -423.659321 Eh
Sum of electronic and thermal Energies -423.647938 Eh
Sum of electronic and thermal Enthalpies -423.646994 Eh
Sum of electronic and thermal Free Energies -423.697935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 0.0402 0.0521 0.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1391 -64.2994 -52.7072 4.5467 0.0535 -0.0175

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