GENERAL INFO

Title: 000144862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2
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: -576.656596102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.1174 0.0009 0.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8063 -82.4842 -86.2254 0.0386 0.2181 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -576.656590079 Eh
Zero-point correction 0.277578 Eh
Thermal correction to Energy 0.288892 Eh
Thermal correction to Enthalpy 0.289836 Eh
Thermal correction to Gibbs Free Energy 0.239519 Eh
Sum of electronic and zero-point Energies -576.379012 Eh
Sum of electronic and thermal Energies -576.367698 Eh
Sum of electronic and thermal Enthalpies -576.366754 Eh
Sum of electronic and thermal Free Energies -576.417071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.1174 -0.0011 0.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8058 -82.4891 -86.2221 0.0310 -0.2111 -0.1413

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