GENERAL INFO

Title: 000253229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158448
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: -428.093776619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 -0.1492 -0.1155 0.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0662 -67.5097 -67.7146 -0.7575 0.6033 3.0086

JOB |

Energies

Energy Value Units
SCF Done: -428.093761392 Eh
Zero-point correction 0.236164 Eh
Thermal correction to Energy 0.247131 Eh
Thermal correction to Enthalpy 0.248075 Eh
Thermal correction to Gibbs Free Energy 0.200481 Eh
Sum of electronic and zero-point Energies -427.857597 Eh
Sum of electronic and thermal Energies -427.846631 Eh
Sum of electronic and thermal Enthalpies -427.845686 Eh
Sum of electronic and thermal Free Energies -427.893281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6294 0.1739 0.1042 0.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1933 -67.0829 -68.0903 0.7398 -0.7654 2.9489

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