GENERAL INFO

Title: 000110655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.494604285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 1.1266 -0.8699 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5924 -82.7594 -81.1764 -10.4887 2.6555 1.1135

JOB |

Energies

Energy Value Units
SCF Done: -616.494579934 Eh
Zero-point correction 0.254072 Eh
Thermal correction to Energy 0.266466 Eh
Thermal correction to Enthalpy 0.267411 Eh
Thermal correction to Gibbs Free Energy 0.214128 Eh
Sum of electronic and zero-point Energies -616.240508 Eh
Sum of electronic and thermal Energies -616.228114 Eh
Sum of electronic and thermal Enthalpies -616.227169 Eh
Sum of electronic and thermal Free Energies -616.280452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3852 1.1167 -0.9738 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1907 -82.5523 -81.6319 -10.2749 2.9141 1.8874

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