GENERAL INFO

Title: 000154518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -761.058188917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 -0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9624 -87.2423 -114.4887 13.5515 0.6171 0.2242

JOB |

Energies

Energy Value Units
SCF Done: -761.058188893 Eh
Zero-point correction 0.273398 Eh
Thermal correction to Energy 0.291317 Eh
Thermal correction to Enthalpy 0.292261 Eh
Thermal correction to Gibbs Free Energy 0.227045 Eh
Sum of electronic and zero-point Energies -760.784791 Eh
Sum of electronic and thermal Energies -760.766872 Eh
Sum of electronic and thermal Enthalpies -760.765928 Eh
Sum of electronic and thermal Free Energies -760.831144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 -0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6200 -85.5777 -114.4960 14.5380 0.1589 0.0922

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