GENERAL INFO

Title: 000134266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4
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: -762.315140357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6978 1.6400 -0.5997 1.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3848 -101.1398 -104.3741 -4.6434 -1.7049 -3.1962

JOB |

Energies

Energy Value Units
SCF Done: -762.315129164 Eh
Zero-point correction 0.299120 Eh
Thermal correction to Energy 0.315856 Eh
Thermal correction to Enthalpy 0.316800 Eh
Thermal correction to Gibbs Free Energy 0.254514 Eh
Sum of electronic and zero-point Energies -762.016009 Eh
Sum of electronic and thermal Energies -761.999273 Eh
Sum of electronic and thermal Enthalpies -761.998329 Eh
Sum of electronic and thermal Free Energies -762.060615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 -1.5622 -0.5467 1.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2943 -101.6146 -104.7537 -3.4267 1.2056 3.3652

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