GENERAL INFO

Title: 000078946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.703842878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4552 -0.8614 1.5503 1.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4779 -54.2537 -53.5984 -1.3968 -4.6427 1.4902

JOB |

Energies

Energy Value Units
SCF Done: -386.703887611 Eh
Zero-point correction 0.181799 Eh
Thermal correction to Energy 0.189712 Eh
Thermal correction to Enthalpy 0.190656 Eh
Thermal correction to Gibbs Free Energy 0.149501 Eh
Sum of electronic and zero-point Energies -386.522089 Eh
Sum of electronic and thermal Energies -386.514176 Eh
Sum of electronic and thermal Enthalpies -386.513231 Eh
Sum of electronic and thermal Free Energies -386.554387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4587 0.8610 -1.5492 1.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1924 -54.3768 -53.8712 1.4470 4.4893 1.2954

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