GENERAL INFO

Title: 000211045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.645205572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1997 -0.2965 0.8669 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9713 -79.9604 -95.4795 -2.3501 2.2535 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -613.645244189 Eh
Zero-point correction 0.261500 Eh
Thermal correction to Energy 0.274841 Eh
Thermal correction to Enthalpy 0.275785 Eh
Thermal correction to Gibbs Free Energy 0.222194 Eh
Sum of electronic and zero-point Energies -613.383744 Eh
Sum of electronic and thermal Energies -613.370403 Eh
Sum of electronic and thermal Enthalpies -613.369459 Eh
Sum of electronic and thermal Free Energies -613.423050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 -0.1305 0.8733 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6189 -80.2069 -95.4906 -2.3858 2.1282 -0.0963

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