GENERAL INFO

Title: 000127558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1081.77526950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2170 0.8189 1.7058 5.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3275 -141.4341 -145.6826 -15.7343 -6.4736 2.9377

JOB |

Energies

Energy Value Units
SCF Done: -1081.77519335 Eh
Zero-point correction 0.326443 Eh
Thermal correction to Energy 0.347735 Eh
Thermal correction to Enthalpy 0.348680 Eh
Thermal correction to Gibbs Free Energy 0.274689 Eh
Sum of electronic and zero-point Energies -1081.448750 Eh
Sum of electronic and thermal Energies -1081.427458 Eh
Sum of electronic and thermal Enthalpies -1081.426514 Eh
Sum of electronic and thermal Free Energies -1081.500505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9614 1.1217 -2.2191 5.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8939 -148.2717 -144.0085 2.8414 -12.3607 0.2561

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