GENERAL INFO

Title: 000031712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20008
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: -576.753688350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1963 -0.0186 -0.2636 0.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6895 -85.1521 -81.8939 2.2975 1.6251 0.2559

JOB |

Energies

Energy Value Units
SCF Done: -576.753651230 Eh
Zero-point correction 0.275204 Eh
Thermal correction to Energy 0.288766 Eh
Thermal correction to Enthalpy 0.289710 Eh
Thermal correction to Gibbs Free Energy 0.234545 Eh
Sum of electronic and zero-point Energies -576.478447 Eh
Sum of electronic and thermal Energies -576.464886 Eh
Sum of electronic and thermal Enthalpies -576.463941 Eh
Sum of electronic and thermal Free Energies -576.519106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1952 0.0253 -0.2637 0.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6254 -85.1685 -81.9142 1.9363 1.9591 -0.3238

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