GENERAL INFO

Title: 000020358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14915
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: -423.852367315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2633 0.5639 -1.0442 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9148 -54.5067 -56.5841 3.2403 -5.1112 2.0297

JOB |

Energies

Energy Value Units
SCF Done: -423.852304398 Eh
Zero-point correction 0.180446 Eh
Thermal correction to Energy 0.189302 Eh
Thermal correction to Enthalpy 0.190246 Eh
Thermal correction to Gibbs Free Energy 0.146111 Eh
Sum of electronic and zero-point Energies -423.671858 Eh
Sum of electronic and thermal Energies -423.663002 Eh
Sum of electronic and thermal Enthalpies -423.662058 Eh
Sum of electronic and thermal Free Energies -423.706193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2488 -0.7705 -0.9376 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8494 -55.1593 -56.0641 3.5908 4.8478 -2.3279

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