GENERAL INFO

Title: 000138984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71630
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: -423.841077833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 0.8597 -1.4653 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9377 -59.7359 -58.4329 -4.0616 -4.7907 -7.9892

JOB |

Energies

Energy Value Units
SCF Done: -423.841069168 Eh
Zero-point correction 0.175248 Eh
Thermal correction to Energy 0.186284 Eh
Thermal correction to Enthalpy 0.187228 Eh
Thermal correction to Gibbs Free Energy 0.138357 Eh
Sum of electronic and zero-point Energies -423.665821 Eh
Sum of electronic and thermal Energies -423.654785 Eh
Sum of electronic and thermal Enthalpies -423.653841 Eh
Sum of electronic and thermal Free Energies -423.702712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 -0.3229 1.7084 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2404 -63.4468 -52.5696 9.1499 -0.2095 -1.0122

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