GENERAL INFO

Title: 000078920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51801
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: -444.210607858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1918 -2.2042 -0.0453 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6650 -59.2195 -72.7915 1.2705 0.0621 0.1908

JOB |

Energies

Energy Value Units
SCF Done: -444.210583829 Eh
Zero-point correction 0.224968 Eh
Thermal correction to Energy 0.236182 Eh
Thermal correction to Enthalpy 0.237126 Eh
Thermal correction to Gibbs Free Energy 0.189420 Eh
Sum of electronic and zero-point Energies -443.985616 Eh
Sum of electronic and thermal Energies -443.974402 Eh
Sum of electronic and thermal Enthalpies -443.973458 Eh
Sum of electronic and thermal Free Energies -444.021164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 -2.2111 0.0132 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5599 -59.6722 -72.7940 -1.5396 0.0350 0.0175

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