GENERAL INFO

Title: 000161762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.091288031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1246 0.0084 -0.1080 0.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1816 -67.2090 -66.2384 0.2270 -2.9547 1.1766

JOB |

Energies

Energy Value Units
SCF Done: -428.091282761 Eh
Zero-point correction 0.235842 Eh
Thermal correction to Energy 0.247750 Eh
Thermal correction to Enthalpy 0.248694 Eh
Thermal correction to Gibbs Free Energy 0.196703 Eh
Sum of electronic and zero-point Energies -427.855441 Eh
Sum of electronic and thermal Energies -427.843533 Eh
Sum of electronic and thermal Enthalpies -427.842589 Eh
Sum of electronic and thermal Free Energies -427.894580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 -0.0073 -0.1075 0.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1342 -67.2714 -66.2064 0.2128 2.9198 -1.2270

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