GENERAL INFO

Title: 000079113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51632
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: -461.913449040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0141 -0.5604 -1.1905 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3222 -58.9856 -64.3443 2.3009 3.5038 -1.7750

JOB |

Energies

Energy Value Units
SCF Done: -461.913403622 Eh
Zero-point correction 0.187552 Eh
Thermal correction to Energy 0.196171 Eh
Thermal correction to Enthalpy 0.197115 Eh
Thermal correction to Gibbs Free Energy 0.153432 Eh
Sum of electronic and zero-point Energies -461.725851 Eh
Sum of electronic and thermal Energies -461.717233 Eh
Sum of electronic and thermal Enthalpies -461.716289 Eh
Sum of electronic and thermal Free Energies -461.759971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 1.2840 -0.2526 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3661 -63.9247 -59.1819 4.1530 -0.2576 2.0764

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