GENERAL INFO

Title: 000070705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46865
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: -423.832672321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 -1.4288 -0.1845 1.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8155 -61.2399 -53.3413 -2.6098 0.0838 1.3179

JOB |

Energies

Energy Value Units
SCF Done: -423.832663146 Eh
Zero-point correction 0.176198 Eh
Thermal correction to Energy 0.187041 Eh
Thermal correction to Enthalpy 0.187985 Eh
Thermal correction to Gibbs Free Energy 0.137681 Eh
Sum of electronic and zero-point Energies -423.656465 Eh
Sum of electronic and thermal Energies -423.645622 Eh
Sum of electronic and thermal Enthalpies -423.644678 Eh
Sum of electronic and thermal Free Energies -423.694982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 -1.4359 0.1193 1.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7879 -61.1641 -53.4758 2.5229 0.2036 -1.6375

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