GENERAL INFO

Title: 000007742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4137
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: -423.857770425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0376 4.7187 -0.5589 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2585 -58.8757 -52.9370 -8.8840 0.8964 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -423.857772340 Eh
Zero-point correction 0.178995 Eh
Thermal correction to Energy 0.188532 Eh
Thermal correction to Enthalpy 0.189476 Eh
Thermal correction to Gibbs Free Energy 0.143858 Eh
Sum of electronic and zero-point Energies -423.678777 Eh
Sum of electronic and thermal Energies -423.669241 Eh
Sum of electronic and thermal Enthalpies -423.668296 Eh
Sum of electronic and thermal Free Energies -423.713914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9133 4.7688 0.5731 5.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1968 -59.5284 -52.9418 9.4223 0.9884 -0.0550

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