GENERAL INFO

Title: 000251292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.461598019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.1941 0.2947 0.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2111 -81.9073 -87.2646 1.5652 3.2311 -1.9246

JOB |

Energies

Energy Value Units
SCF Done: -616.461533342 Eh
Zero-point correction 0.249827 Eh
Thermal correction to Energy 0.263652 Eh
Thermal correction to Enthalpy 0.264596 Eh
Thermal correction to Gibbs Free Energy 0.208141 Eh
Sum of electronic and zero-point Energies -616.211707 Eh
Sum of electronic and thermal Energies -616.197881 Eh
Sum of electronic and thermal Enthalpies -616.196937 Eh
Sum of electronic and thermal Free Energies -616.253393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -0.2611 0.2132 0.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7963 -83.0566 -86.4247 2.1391 -2.0902 3.0849

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