GENERAL INFO

Title: 000250100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157895
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: -616.496507133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5278 -4.6391 -0.9667 5.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1853 -91.3806 -86.4488 -13.2711 -2.3715 -1.1240

JOB |

Energies

Energy Value Units
SCF Done: -616.496553326 Eh
Zero-point correction 0.250783 Eh
Thermal correction to Energy 0.265515 Eh
Thermal correction to Enthalpy 0.266459 Eh
Thermal correction to Gibbs Free Energy 0.207561 Eh
Sum of electronic and zero-point Energies -616.245770 Eh
Sum of electronic and thermal Energies -616.231039 Eh
Sum of electronic and thermal Enthalpies -616.230094 Eh
Sum of electronic and thermal Free Energies -616.288993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8020 -4.5213 -0.0140 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1001 -89.4780 -86.2129 14.4954 -0.0253 -0.0036

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