GENERAL INFO

Title: 000141413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.872420886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4222 3.0398 2.2636 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7460 -59.9768 -61.9248 5.4354 5.9537 -2.8926

JOB |

Energies

Energy Value Units
SCF Done: -461.872443158 Eh
Zero-point correction 0.182617 Eh
Thermal correction to Energy 0.193366 Eh
Thermal correction to Enthalpy 0.194310 Eh
Thermal correction to Gibbs Free Energy 0.145673 Eh
Sum of electronic and zero-point Energies -461.689826 Eh
Sum of electronic and thermal Energies -461.679077 Eh
Sum of electronic and thermal Enthalpies -461.678133 Eh
Sum of electronic and thermal Free Energies -461.726770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 3.0155 -2.3174 3.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2084 -60.3714 -62.2264 -5.0871 5.8406 3.2360

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