GENERAL INFO

Title: 000114431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94135
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: -386.683582005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0656 -1.9404 0.3123 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5405 -54.4157 -53.2114 -6.8122 1.3833 0.2264

JOB |

Energies

Energy Value Units
SCF Done: -386.683569229 Eh
Zero-point correction 0.180607 Eh
Thermal correction to Energy 0.189096 Eh
Thermal correction to Enthalpy 0.190040 Eh
Thermal correction to Gibbs Free Energy 0.147196 Eh
Sum of electronic and zero-point Energies -386.502962 Eh
Sum of electronic and thermal Energies -386.494474 Eh
Sum of electronic and thermal Enthalpies -386.493529 Eh
Sum of electronic and thermal Free Energies -386.536373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0750 1.9576 0.1044 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6052 -54.3338 -53.1467 -6.8682 -0.6220 0.0697

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