GENERAL INFO

Title: 000089111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -483.816900673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5671 0.9119 0.9268 7.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3203 -59.1459 -69.0152 -0.9047 0.7909 -0.7821

JOB |

Energies

Energy Value Units
SCF Done: -483.816905312 Eh
Zero-point correction 0.267138 Eh
Thermal correction to Energy 0.280304 Eh
Thermal correction to Enthalpy 0.281248 Eh
Thermal correction to Gibbs Free Energy 0.227421 Eh
Sum of electronic and zero-point Energies -483.549767 Eh
Sum of electronic and thermal Energies -483.536601 Eh
Sum of electronic and thermal Enthalpies -483.535657 Eh
Sum of electronic and thermal Free Energies -483.589485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8979 -0.8278 0.7039 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3641 -59.1897 -69.0489 -1.1149 -1.4805 0.8850

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