GENERAL INFO

Title: 000144668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108346
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: -444.202835580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 -1.4795 -0.2619 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2188 -64.1703 -70.1739 -0.2193 -1.3146 0.9286

JOB |

Energies

Energy Value Units
SCF Done: -444.202835291 Eh
Zero-point correction 0.224911 Eh
Thermal correction to Energy 0.236754 Eh
Thermal correction to Enthalpy 0.237699 Eh
Thermal correction to Gibbs Free Energy 0.185825 Eh
Sum of electronic and zero-point Energies -443.977924 Eh
Sum of electronic and thermal Energies -443.966081 Eh
Sum of electronic and thermal Enthalpies -443.965137 Eh
Sum of electronic and thermal Free Energies -444.017011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3868 1.4661 -0.3275 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1610 -64.0576 -70.1326 -0.1335 1.1709 -1.1837

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