GENERAL INFO

Title: 000117692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -838.335450291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6785 0.6575 -0.9692 4.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5963 -116.1838 -116.8831 -1.2025 3.8187 -0.5086

JOB |

Energies

Energy Value Units
SCF Done: -838.335509925 Eh
Zero-point correction 0.307693 Eh
Thermal correction to Energy 0.326236 Eh
Thermal correction to Enthalpy 0.327181 Eh
Thermal correction to Gibbs Free Energy 0.259817 Eh
Sum of electronic and zero-point Energies -838.027816 Eh
Sum of electronic and thermal Energies -838.009274 Eh
Sum of electronic and thermal Enthalpies -838.008329 Eh
Sum of electronic and thermal Free Energies -838.075693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7530 0.0025 -0.8218 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9728 -116.3488 -117.1317 0.0034 3.5195 0.0141

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