GENERAL INFO

Title: 000066679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -483.444576511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0577 -0.7627 0.1629 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2173 -69.1509 -78.2570 0.6903 -0.6375 -2.2646

JOB |

Energies

Energy Value Units
SCF Done: -483.444569816 Eh
Zero-point correction 0.253385 Eh
Thermal correction to Energy 0.266610 Eh
Thermal correction to Enthalpy 0.267554 Eh
Thermal correction to Gibbs Free Energy 0.213166 Eh
Sum of electronic and zero-point Energies -483.191185 Eh
Sum of electronic and thermal Energies -483.177960 Eh
Sum of electronic and thermal Enthalpies -483.177016 Eh
Sum of electronic and thermal Free Energies -483.231404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 0.8478 0.2125 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5746 -69.5132 -78.0622 0.7335 0.7659 2.5876

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