GENERAL INFO

Title: 000279308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.707465300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2091 -0.9794 -1.2270 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9719 -90.9977 -88.7511 2.3044 -0.6370 2.0401

JOB |

Energies

Energy Value Units
SCF Done: -651.707343260 Eh
Zero-point correction 0.266203 Eh
Thermal correction to Energy 0.280728 Eh
Thermal correction to Enthalpy 0.281672 Eh
Thermal correction to Gibbs Free Energy 0.222516 Eh
Sum of electronic and zero-point Energies -651.441140 Eh
Sum of electronic and thermal Energies -651.426615 Eh
Sum of electronic and thermal Enthalpies -651.425671 Eh
Sum of electronic and thermal Free Energies -651.484827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3594 -0.8232 -1.1846 1.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9150 -91.0456 -88.5880 1.9037 -1.1461 2.0806

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