GENERAL INFO

Title: 000281974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16
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: -428.146881354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 -0.5538 0.3560 1.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9719 -65.2908 -69.4303 1.5616 0.4531 -0.9876

JOB |

Energies

Energy Value Units
SCF Done: -428.146879961 Eh
Zero-point correction 0.240249 Eh
Thermal correction to Energy 0.250080 Eh
Thermal correction to Enthalpy 0.251024 Eh
Thermal correction to Gibbs Free Energy 0.205550 Eh
Sum of electronic and zero-point Energies -427.906631 Eh
Sum of electronic and thermal Energies -427.896800 Eh
Sum of electronic and thermal Enthalpies -427.895856 Eh
Sum of electronic and thermal Free Energies -427.941330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 0.5669 0.3502 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0814 -65.3307 -69.4403 1.6462 -0.4583 0.9467

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