GENERAL INFO

Title: 000184244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112820
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: -913.480783467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0993 4.2862 -1.9571 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5785 -123.2922 -127.9084 1.9616 -7.0609 -5.7847

JOB |

Energies

Energy Value Units
SCF Done: -913.480792130 Eh
Zero-point correction 0.310294 Eh
Thermal correction to Energy 0.330519 Eh
Thermal correction to Enthalpy 0.331464 Eh
Thermal correction to Gibbs Free Energy 0.259526 Eh
Sum of electronic and zero-point Energies -913.170498 Eh
Sum of electronic and thermal Energies -913.150273 Eh
Sum of electronic and thermal Enthalpies -913.149329 Eh
Sum of electronic and thermal Free Energies -913.221266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0480 -4.3291 -1.9949 6.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8942 -124.5222 -127.9024 -0.3415 7.6206 5.9854

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