GENERAL INFO

Title: 000221916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130379
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: -616.502762948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 0.9004 -0.2469 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8512 -81.8988 -85.9638 -5.8487 2.4411 -0.8352

JOB |

Energies

Energy Value Units
SCF Done: -616.502678553 Eh
Zero-point correction 0.251633 Eh
Thermal correction to Energy 0.265273 Eh
Thermal correction to Enthalpy 0.266217 Eh
Thermal correction to Gibbs Free Energy 0.210092 Eh
Sum of electronic and zero-point Energies -616.251045 Eh
Sum of electronic and thermal Energies -616.237406 Eh
Sum of electronic and thermal Enthalpies -616.236462 Eh
Sum of electronic and thermal Free Energies -616.292586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 0.7850 -0.3150 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5759 -82.7262 -85.7588 -4.8417 3.0302 -0.9682

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