GENERAL INFO

Title: 000096206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64489
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: -461.908905498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1900 1.0405 -0.1562 2.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1767 -63.3213 -59.9439 -1.2798 -1.6907 -0.2795

JOB |

Energies

Energy Value Units
SCF Done: -461.908917419 Eh
Zero-point correction 0.185783 Eh
Thermal correction to Energy 0.195409 Eh
Thermal correction to Enthalpy 0.196353 Eh
Thermal correction to Gibbs Free Energy 0.150474 Eh
Sum of electronic and zero-point Energies -461.723134 Eh
Sum of electronic and thermal Energies -461.713509 Eh
Sum of electronic and thermal Enthalpies -461.712565 Eh
Sum of electronic and thermal Free Energies -461.758443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 -1.1091 0.0590 2.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0864 -63.2975 -60.0464 0.9152 1.7477 -0.5712

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