GENERAL INFO

Title: 000025997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.667389961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.7004 -0.0290 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
79.5860 -76.5774 -80.5388 0.1028 -2.4871 -0.0449

JOB |

Energies

Energy Value Units
SCF Done: -622.667386072 Eh
Zero-point correction 0.442644 Eh
Thermal correction to Energy 0.463105 Eh
Thermal correction to Enthalpy 0.464050 Eh
Thermal correction to Gibbs Free Energy 0.392669 Eh
Sum of electronic and zero-point Energies -622.224743 Eh
Sum of electronic and thermal Energies -622.204281 Eh
Sum of electronic and thermal Enthalpies -622.203336 Eh
Sum of electronic and thermal Free Energies -622.274718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.4521 -0.0011 1.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
79.5311 -76.6586 -80.4848 -0.0058 3.8595 0.0055

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