GENERAL INFO

Title: 000023375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16110
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: -423.843714957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0258 -1.1606 0.0660 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0655 -59.5727 -55.9638 -3.7324 0.0060 0.1724

JOB |

Energies

Energy Value Units
SCF Done: -423.843715939 Eh
Zero-point correction 0.175621 Eh
Thermal correction to Energy 0.186322 Eh
Thermal correction to Enthalpy 0.187266 Eh
Thermal correction to Gibbs Free Energy 0.139671 Eh
Sum of electronic and zero-point Energies -423.668095 Eh
Sum of electronic and thermal Energies -423.657394 Eh
Sum of electronic and thermal Enthalpies -423.656450 Eh
Sum of electronic and thermal Free Energies -423.704045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0352 1.1460 -0.0019 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4156 -59.5689 -55.9584 -3.9400 0.0025 0.0021

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