GENERAL INFO

Title: 000150357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.277098979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0561 1.7826 -0.2042 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1623 -71.5268 -86.3658 -11.9414 0.9690 -2.5867

JOB |

Energies

Energy Value Units
SCF Done: -541.277118600 Eh
Zero-point correction 0.240756 Eh
Thermal correction to Energy 0.256448 Eh
Thermal correction to Enthalpy 0.257392 Eh
Thermal correction to Gibbs Free Energy 0.196346 Eh
Sum of electronic and zero-point Energies -541.036363 Eh
Sum of electronic and thermal Energies -541.020671 Eh
Sum of electronic and thermal Enthalpies -541.019727 Eh
Sum of electronic and thermal Free Energies -541.080773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0656 1.7822 0.0796 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2466 -71.2791 -86.8373 -11.6678 -0.3980 -0.1645

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