GENERAL INFO

Title: 000281268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175967
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: -616.490448587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4670 -3.8096 2.3078 4.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0066 -81.6677 -88.0390 -11.0562 7.2061 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -616.490402535 Eh
Zero-point correction 0.249514 Eh
Thermal correction to Energy 0.264644 Eh
Thermal correction to Enthalpy 0.265588 Eh
Thermal correction to Gibbs Free Energy 0.202998 Eh
Sum of electronic and zero-point Energies -616.240888 Eh
Sum of electronic and thermal Energies -616.225759 Eh
Sum of electronic and thermal Enthalpies -616.224814 Eh
Sum of electronic and thermal Free Energies -616.287404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 -4.4908 0.3631 4.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6457 -82.3124 -86.3211 -12.7581 2.4514 1.1932

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