GENERAL INFO

Title: 000085329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54335
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: -461.838814336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6609 -2.2150 -0.4039 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9734 -66.2344 -59.3413 -6.8580 -0.7149 -1.5289

JOB |

Energies

Energy Value Units
SCF Done: -461.838795869 Eh
Zero-point correction 0.180743 Eh
Thermal correction to Energy 0.193159 Eh
Thermal correction to Enthalpy 0.194103 Eh
Thermal correction to Gibbs Free Energy 0.139762 Eh
Sum of electronic and zero-point Energies -461.658053 Eh
Sum of electronic and thermal Energies -461.645637 Eh
Sum of electronic and thermal Enthalpies -461.644693 Eh
Sum of electronic and thermal Free Energies -461.699034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6468 2.2575 0.1388 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8920 -67.0643 -59.0683 6.9257 -0.0943 -0.5577

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