GENERAL INFO

Title: 000245212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O
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: -914.637028502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 -7.0553 1.5379 7.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4795 -133.7874 -122.9189 5.1151 4.4030 2.4921

JOB |

Energies

Energy Value Units
SCF Done: -914.636981830 Eh
Zero-point correction 0.332897 Eh
Thermal correction to Energy 0.354201 Eh
Thermal correction to Enthalpy 0.355145 Eh
Thermal correction to Gibbs Free Energy 0.281397 Eh
Sum of electronic and zero-point Energies -914.304085 Eh
Sum of electronic and thermal Energies -914.282781 Eh
Sum of electronic and thermal Enthalpies -914.281836 Eh
Sum of electronic and thermal Free Energies -914.355585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4608 -7.2161 -0.1262 7.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3092 -135.0051 -122.6530 4.6096 4.1287 -1.0578

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