GENERAL INFO

Title: 000210555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 2
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: -988.621592601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4942 -2.7488 1.8466 4.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2959 -121.4888 -126.9181 16.9433 -9.6944 0.1814

JOB |

Energies

Energy Value Units
SCF Done: -988.621626899 Eh
Zero-point correction 0.320736 Eh
Thermal correction to Energy 0.338510 Eh
Thermal correction to Enthalpy 0.339454 Eh
Thermal correction to Gibbs Free Energy 0.272424 Eh
Sum of electronic and zero-point Energies -988.300891 Eh
Sum of electronic and thermal Energies -988.283117 Eh
Sum of electronic and thermal Enthalpies -988.282172 Eh
Sum of electronic and thermal Free Energies -988.349203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4560 2.8780 -1.7179 4.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0107 -122.6437 -126.5639 -18.2422 8.8231 0.2956

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