GENERAL INFO

Title: 000162047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.455758064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 1.0104 -1.2909 1.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5159 -68.9375 -70.2421 -0.1021 -0.0445 -0.9303

JOB |

Energies

Energy Value Units
SCF Done: -525.455657132 Eh
Zero-point correction 0.343411 Eh
Thermal correction to Energy 0.356736 Eh
Thermal correction to Enthalpy 0.357681 Eh
Thermal correction to Gibbs Free Energy 0.306850 Eh
Sum of electronic and zero-point Energies -525.112246 Eh
Sum of electronic and thermal Energies -525.098921 Eh
Sum of electronic and thermal Enthalpies -525.097977 Eh
Sum of electronic and thermal Free Energies -525.148807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 -0.7312 1.2602 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5137 -69.0964 -70.2044 -0.0330 -0.0392 -0.9086

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