GENERAL INFO

Title: 000106696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -683.750551886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0563 -78.1218 -95.6828 -7.6566 -0.4233 -2.1458

JOB |

Energies

Energy Value Units
SCF Done: -683.750532278 Eh
Zero-point correction 0.248230 Eh
Thermal correction to Energy 0.260342 Eh
Thermal correction to Enthalpy 0.261286 Eh
Thermal correction to Gibbs Free Energy 0.209948 Eh
Sum of electronic and zero-point Energies -683.502302 Eh
Sum of electronic and thermal Energies -683.490191 Eh
Sum of electronic and thermal Enthalpies -683.489247 Eh
Sum of electronic and thermal Free Energies -683.540584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9162 -78.2279 -95.7175 -8.0741 0.5049 2.0181

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