GENERAL INFO

Title: 000296097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.295859149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9946 -2.1548 -1.0927 3.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2407 -71.0080 -70.8686 -5.7883 -4.7594 -0.8778

JOB |

Energies

Energy Value Units
SCF Done: -503.295830574 Eh
Zero-point correction 0.243547 Eh
Thermal correction to Energy 0.254787 Eh
Thermal correction to Enthalpy 0.255731 Eh
Thermal correction to Gibbs Free Energy 0.206277 Eh
Sum of electronic and zero-point Energies -503.052284 Eh
Sum of electronic and thermal Energies -503.041044 Eh
Sum of electronic and thermal Enthalpies -503.040100 Eh
Sum of electronic and thermal Free Energies -503.089554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9096 2.3301 -0.8608 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4782 -71.7014 -70.8523 -6.5418 4.1950 1.1201

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