GENERAL INFO

Title: 000007379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4471
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: -503.315590661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4347 -1.1846 0.0008 1.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0845 -65.5040 -77.2998 -5.5983 0.0030 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -503.315596602 Eh
Zero-point correction 0.239660 Eh
Thermal correction to Energy 0.252711 Eh
Thermal correction to Enthalpy 0.253655 Eh
Thermal correction to Gibbs Free Energy 0.201298 Eh
Sum of electronic and zero-point Energies -503.075936 Eh
Sum of electronic and thermal Energies -503.062886 Eh
Sum of electronic and thermal Enthalpies -503.061941 Eh
Sum of electronic and thermal Free Energies -503.114299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 -1.1789 0.0002 1.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2887 -65.2852 -77.3000 -5.5926 0.0007 -0.0002

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