GENERAL INFO

Title: 000086536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.175035922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 0.3729 -0.5840 0.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2500 -67.2097 -67.0404 -0.9472 0.2621 -2.5950

JOB |

Energies

Energy Value Units
SCF Done: -444.174976318 Eh
Zero-point correction 0.225233 Eh
Thermal correction to Energy 0.236580 Eh
Thermal correction to Enthalpy 0.237524 Eh
Thermal correction to Gibbs Free Energy 0.188168 Eh
Sum of electronic and zero-point Energies -443.949744 Eh
Sum of electronic and thermal Energies -443.938396 Eh
Sum of electronic and thermal Enthalpies -443.937452 Eh
Sum of electronic and thermal Free Energies -443.986808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7022 0.2552 0.6334 0.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4993 -68.2180 -66.0390 0.9771 0.2013 2.3237

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