GENERAL INFO

Title: 000292894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192325
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: -651.715493425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3793 -2.1120 0.4288 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3431 -96.7492 -93.4579 -7.2179 -0.4114 -2.8892

JOB |

Energies

Energy Value Units
SCF Done: -651.715461945 Eh
Zero-point correction 0.264695 Eh
Thermal correction to Energy 0.280273 Eh
Thermal correction to Enthalpy 0.281217 Eh
Thermal correction to Gibbs Free Energy 0.217817 Eh
Sum of electronic and zero-point Energies -651.450767 Eh
Sum of electronic and thermal Energies -651.435189 Eh
Sum of electronic and thermal Enthalpies -651.434245 Eh
Sum of electronic and thermal Free Energies -651.497645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3242 -2.0958 0.6330 2.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9655 -94.0559 -96.7637 5.9312 -3.0052 3.3570

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