GENERAL INFO

Title: 000208724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121862
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: -461.799683030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3438 1.7005 -0.4549 3.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6586 -67.5018 -60.2472 7.4429 -3.5004 2.8283

JOB |

Energies

Energy Value Units
SCF Done: -461.799690407 Eh
Zero-point correction 0.179371 Eh
Thermal correction to Energy 0.192026 Eh
Thermal correction to Enthalpy 0.192970 Eh
Thermal correction to Gibbs Free Energy 0.138249 Eh
Sum of electronic and zero-point Energies -461.620319 Eh
Sum of electronic and thermal Energies -461.607664 Eh
Sum of electronic and thermal Enthalpies -461.606720 Eh
Sum of electronic and thermal Free Energies -461.661441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3812 -1.6876 0.0272 3.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7819 -68.2370 -59.3214 8.7780 0.0424 0.0197

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