GENERAL INFO

Title: 000063565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -912.351702558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2303 -2.5933 0.1691 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6074 -105.2106 -126.6336 14.4440 2.3999 -1.2393

JOB |

Energies

Energy Value Units
SCF Done: -912.351703818 Eh
Zero-point correction 0.294267 Eh
Thermal correction to Energy 0.311943 Eh
Thermal correction to Enthalpy 0.312888 Eh
Thermal correction to Gibbs Free Energy 0.246535 Eh
Sum of electronic and zero-point Energies -912.057437 Eh
Sum of electronic and thermal Energies -912.039760 Eh
Sum of electronic and thermal Enthalpies -912.038816 Eh
Sum of electronic and thermal Free Energies -912.105169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2690 -2.5339 0.2873 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3527 -105.1063 -126.4863 14.0510 2.0487 -1.6713

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