GENERAL INFO

Title: 000007676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4199
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: -423.808156846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 -0.4072 1.3928 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5386 -53.7413 -55.7172 2.3920 1.9567 -0.5923

JOB |

Energies

Energy Value Units
SCF Done: -423.808162623 Eh
Zero-point correction 0.178655 Eh
Thermal correction to Energy 0.188153 Eh
Thermal correction to Enthalpy 0.189097 Eh
Thermal correction to Gibbs Free Energy 0.143553 Eh
Sum of electronic and zero-point Energies -423.629507 Eh
Sum of electronic and thermal Energies -423.620010 Eh
Sum of electronic and thermal Enthalpies -423.619066 Eh
Sum of electronic and thermal Free Energies -423.664610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 -0.4175 1.3890 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4413 -53.7870 -55.7264 2.3523 1.8470 -0.5855

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