GENERAL INFO

Title: 000230287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4
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: -838.336862239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0023 0.0000 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0499 -127.6302 -100.9849 0.0027 -10.1246 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -838.336865509 Eh
Zero-point correction 0.307809 Eh
Thermal correction to Energy 0.326538 Eh
Thermal correction to Enthalpy 0.327483 Eh
Thermal correction to Gibbs Free Energy 0.259372 Eh
Sum of electronic and zero-point Energies -838.029057 Eh
Sum of electronic and thermal Energies -838.010327 Eh
Sum of electronic and thermal Enthalpies -838.009383 Eh
Sum of electronic and thermal Free Energies -838.077494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2351 -99.7985 -127.6303 -9.2527 0.0002 0.0002

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