GENERAL INFO

Title: 000200663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -484.547256186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -0.8313 0.8910 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3119 -68.9421 -77.3405 1.3549 -0.7041 -1.3418

JOB |

Energies

Energy Value Units
SCF Done: -484.547240638 Eh
Zero-point correction 0.274781 Eh
Thermal correction to Energy 0.288098 Eh
Thermal correction to Enthalpy 0.289042 Eh
Thermal correction to Gibbs Free Energy 0.234573 Eh
Sum of electronic and zero-point Energies -484.272459 Eh
Sum of electronic and thermal Energies -484.259143 Eh
Sum of electronic and thermal Enthalpies -484.258198 Eh
Sum of electronic and thermal Free Energies -484.312667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 -0.9907 0.7059 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1093 -69.0763 -77.5093 1.9510 -0.4982 0.4679

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