GENERAL INFO

Title: 000220914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N11
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: -1299.15150876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -5.7722 -0.5195 5.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3075 -174.2454 -144.9437 -1.7633 9.7355 8.2622

JOB |

Energies

Energy Value Units
SCF Done: -1299.15139805 Eh
Zero-point correction 0.391873 Eh
Thermal correction to Energy 0.418113 Eh
Thermal correction to Enthalpy 0.419057 Eh
Thermal correction to Gibbs Free Energy 0.332772 Eh
Sum of electronic and zero-point Energies -1298.759525 Eh
Sum of electronic and thermal Energies -1298.733285 Eh
Sum of electronic and thermal Enthalpies -1298.732341 Eh
Sum of electronic and thermal Free Energies -1298.818626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 2.8036 -5.0750 5.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2995 -143.7907 -175.8438 -8.4988 -4.2669 5.4746

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