GENERAL INFO

Title: 000013416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.299571557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 0.0017 1.5256 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0887 -69.2946 -78.9571 -0.0940 5.9244 -0.0598

JOB |

Energies

Energy Value Units
SCF Done: -503.299571768 Eh
Zero-point correction 0.240016 Eh
Thermal correction to Energy 0.252149 Eh
Thermal correction to Enthalpy 0.253094 Eh
Thermal correction to Gibbs Free Energy 0.202413 Eh
Sum of electronic and zero-point Energies -503.059556 Eh
Sum of electronic and thermal Energies -503.047422 Eh
Sum of electronic and thermal Enthalpies -503.046478 Eh
Sum of electronic and thermal Free Energies -503.097159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 0.0114 -1.5257 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0642 -69.2959 -78.9138 0.0320 6.0023 0.1024

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