GENERAL INFO

Title: 000142495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76342
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: -444.217210908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2792 1.3689 0.0937 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9255 -58.9459 -72.0931 1.8120 2.0676 -0.1653

JOB |

Energies

Energy Value Units
SCF Done: -444.217224684 Eh
Zero-point correction 0.224473 Eh
Thermal correction to Energy 0.236152 Eh
Thermal correction to Enthalpy 0.237096 Eh
Thermal correction to Gibbs Free Energy 0.187934 Eh
Sum of electronic and zero-point Energies -443.992752 Eh
Sum of electronic and thermal Energies -443.981073 Eh
Sum of electronic and thermal Enthalpies -443.980129 Eh
Sum of electronic and thermal Free Energies -444.029291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3940 1.2459 -0.1532 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8026 -59.2699 -72.0274 -1.8314 2.3049 -0.0938

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