GENERAL INFO

Title: 000081389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50004
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: -503.314008824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2353 1.3131 -0.8340 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0553 -66.8780 -76.4290 6.7181 -5.7907 -0.1781

JOB |

Energies

Energy Value Units
SCF Done: -503.314009951 Eh
Zero-point correction 0.240327 Eh
Thermal correction to Energy 0.253861 Eh
Thermal correction to Enthalpy 0.254805 Eh
Thermal correction to Gibbs Free Energy 0.199999 Eh
Sum of electronic and zero-point Energies -503.073683 Eh
Sum of electronic and thermal Energies -503.060149 Eh
Sum of electronic and thermal Enthalpies -503.059204 Eh
Sum of electronic and thermal Free Energies -503.114011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2220 1.3230 0.8379 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6564 -66.9778 -76.4812 -6.6748 -5.6735 0.0825

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