GENERAL INFO

Title: 000014291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9423
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: -386.750626790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 4.9068 -0.2854 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2280 -66.0123 -54.4905 -2.6329 -0.0752 0.4441

JOB |

Energies

Energy Value Units
SCF Done: -386.750581562 Eh
Zero-point correction 0.179270 Eh
Thermal correction to Energy 0.188610 Eh
Thermal correction to Enthalpy 0.189555 Eh
Thermal correction to Gibbs Free Energy 0.145366 Eh
Sum of electronic and zero-point Energies -386.571312 Eh
Sum of electronic and thermal Energies -386.561971 Eh
Sum of electronic and thermal Enthalpies -386.561027 Eh
Sum of electronic and thermal Free Energies -386.605216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -4.9036 0.2987 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0079 -66.9594 -54.4978 2.0752 0.0584 0.5185

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