GENERAL INFO

Title: 000230114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4
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: -721.869501330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.7648 0.0001 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9061 -78.1414 -107.6745 0.0010 1.1612 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -721.869501417 Eh
Zero-point correction 0.250458 Eh
Thermal correction to Energy 0.265628 Eh
Thermal correction to Enthalpy 0.266572 Eh
Thermal correction to Gibbs Free Energy 0.209951 Eh
Sum of electronic and zero-point Energies -721.619044 Eh
Sum of electronic and thermal Energies -721.603874 Eh
Sum of electronic and thermal Enthalpies -721.602929 Eh
Sum of electronic and thermal Free Energies -721.659551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.7648 0.0000 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9103 -78.1958 -107.6703 -0.0008 1.2374 -0.0003

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