GENERAL INFO

Title: 000016638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12281
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: -423.833709789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 -2.0442 0.0026 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0813 -59.2803 -55.2684 -3.0747 0.0076 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -423.833702014 Eh
Zero-point correction 0.175889 Eh
Thermal correction to Energy 0.186950 Eh
Thermal correction to Enthalpy 0.187894 Eh
Thermal correction to Gibbs Free Energy 0.137907 Eh
Sum of electronic and zero-point Energies -423.657813 Eh
Sum of electronic and thermal Energies -423.646752 Eh
Sum of electronic and thermal Enthalpies -423.645808 Eh
Sum of electronic and thermal Free Energies -423.695795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8077 2.0583 0.0000 2.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1508 -59.5520 -55.2684 3.0822 -0.0001 0.0017

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