GENERAL INFO

Title: 000027053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18751
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: -423.802051987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3140 -1.8533 -4.2028 4.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7010 -54.0557 -58.6637 5.2330 2.0881 -1.2211

JOB |

Energies

Energy Value Units
SCF Done: -423.802057329 Eh
Zero-point correction 0.173717 Eh
Thermal correction to Energy 0.184920 Eh
Thermal correction to Enthalpy 0.185864 Eh
Thermal correction to Gibbs Free Energy 0.137426 Eh
Sum of electronic and zero-point Energies -423.628340 Eh
Sum of electronic and thermal Energies -423.617138 Eh
Sum of electronic and thermal Enthalpies -423.616194 Eh
Sum of electronic and thermal Free Energies -423.664631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6891 2.8209 3.7935 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7991 -55.3771 -58.8196 -5.1792 -0.3527 -2.7921

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