GENERAL INFO

Title: 000268664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.443547053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -0.5022 0.0691 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8994 -86.6448 -72.5654 -2.5800 2.3003 -2.9673

JOB |

Energies

Energy Value Units
SCF Done: -578.443553215 Eh
Zero-point correction 0.244774 Eh
Thermal correction to Energy 0.258534 Eh
Thermal correction to Enthalpy 0.259478 Eh
Thermal correction to Gibbs Free Energy 0.204753 Eh
Sum of electronic and zero-point Energies -578.198779 Eh
Sum of electronic and thermal Energies -578.185019 Eh
Sum of electronic and thermal Enthalpies -578.184075 Eh
Sum of electronic and thermal Free Energies -578.238800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 0.9243 -0.3039 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9908 -87.7616 -72.3051 0.3184 -2.9127 0.2067

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