GENERAL INFO

Title: 000074135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42668
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: -541.370590121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3662 1.3020 0.0244 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0244 -69.2792 -82.5677 -5.0611 -0.2093 0.3533

JOB |

Energies

Energy Value Units
SCF Done: -541.370605725 Eh
Zero-point correction 0.248882 Eh
Thermal correction to Energy 0.261355 Eh
Thermal correction to Enthalpy 0.262299 Eh
Thermal correction to Gibbs Free Energy 0.209962 Eh
Sum of electronic and zero-point Energies -541.121723 Eh
Sum of electronic and thermal Energies -541.109251 Eh
Sum of electronic and thermal Enthalpies -541.108306 Eh
Sum of electronic and thermal Free Energies -541.160644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4147 -1.2481 -0.0568 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4546 -69.8925 -82.5421 5.1862 0.3553 0.6672

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