GENERAL INFO

Title: 000134179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67918
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: -762.267507851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5276 5.7564 0.9747 6.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1305 -97.3530 -113.2369 15.8866 6.5985 1.0124

JOB |

Energies

Energy Value Units
SCF Done: -762.267497023 Eh
Zero-point correction 0.297020 Eh
Thermal correction to Energy 0.314584 Eh
Thermal correction to Enthalpy 0.315528 Eh
Thermal correction to Gibbs Free Energy 0.249273 Eh
Sum of electronic and zero-point Energies -761.970477 Eh
Sum of electronic and thermal Energies -761.952913 Eh
Sum of electronic and thermal Enthalpies -761.951969 Eh
Sum of electronic and thermal Free Energies -762.018224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5144 5.7971 0.7566 6.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6721 -97.3949 -113.2196 17.4577 6.1112 0.6121

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