GENERAL INFO

Title: 000096211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -759.809467208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 1.1641 0.0357 1.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8827 -99.6935 -93.0755 0.4193 -10.0736 -0.3576

JOB |

Energies

Energy Value Units
SCF Done: -759.809585223 Eh
Zero-point correction 0.253334 Eh
Thermal correction to Energy 0.269351 Eh
Thermal correction to Enthalpy 0.270295 Eh
Thermal correction to Gibbs Free Energy 0.209231 Eh
Sum of electronic and zero-point Energies -759.556251 Eh
Sum of electronic and thermal Energies -759.540235 Eh
Sum of electronic and thermal Enthalpies -759.539290 Eh
Sum of electronic and thermal Free Energies -759.600355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.1643 0.0019 1.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0431 -99.6285 -99.8932 0.0157 6.8459 0.0133

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