GENERAL INFO

Title: 000030749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 1
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: -913.505931013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1239 -3.5645 0.2170 8.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2569 -104.1153 -129.8329 9.5538 0.7018 -0.3469

JOB |

Energies

Energy Value Units
SCF Done: -913.505932341 Eh
Zero-point correction 0.312114 Eh
Thermal correction to Energy 0.332464 Eh
Thermal correction to Enthalpy 0.333408 Eh
Thermal correction to Gibbs Free Energy 0.260798 Eh
Sum of electronic and zero-point Energies -913.193818 Eh
Sum of electronic and thermal Energies -913.173468 Eh
Sum of electronic and thermal Enthalpies -913.172524 Eh
Sum of electronic and thermal Free Energies -913.245135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1746 -3.4538 0.0049 8.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0938 -104.2018 -129.8579 -10.1957 -0.0338 0.0189

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