GENERAL INFO

Title: 000236097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136686
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: -616.539328759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -1.6400 0.0650 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1455 -84.3636 -86.0955 2.1067 0.2224 0.1261

JOB |

Energies

Energy Value Units
SCF Done: -616.539335616 Eh
Zero-point correction 0.248970 Eh
Thermal correction to Energy 0.263246 Eh
Thermal correction to Enthalpy 0.264190 Eh
Thermal correction to Gibbs Free Energy 0.207750 Eh
Sum of electronic and zero-point Energies -616.290366 Eh
Sum of electronic and thermal Energies -616.276090 Eh
Sum of electronic and thermal Enthalpies -616.275146 Eh
Sum of electronic and thermal Free Energies -616.331586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 1.6401 0.0747 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0988 -84.2273 -86.0961 1.7324 -0.2342 -0.1068

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