GENERAL INFO

Title: 000026204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17104
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: -423.832333405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 -0.1364 -0.0736 0.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9855 -60.2527 -56.8906 4.4298 4.0089 -4.7096

JOB |

Energies

Energy Value Units
SCF Done: -423.832297179 Eh
Zero-point correction 0.174600 Eh
Thermal correction to Energy 0.185846 Eh
Thermal correction to Enthalpy 0.186790 Eh
Thermal correction to Gibbs Free Energy 0.136693 Eh
Sum of electronic and zero-point Energies -423.657697 Eh
Sum of electronic and thermal Energies -423.646452 Eh
Sum of electronic and thermal Enthalpies -423.645507 Eh
Sum of electronic and thermal Free Energies -423.695604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3253 -0.1037 -0.0104 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0970 -61.3224 -53.6591 7.5025 -0.0667 -0.0184

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