GENERAL INFO

Title: 000210549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -989.808975494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -1.1651 0.4316 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8485 -110.3952 -129.2064 -4.6788 2.0020 -2.1477

JOB |

Energies

Energy Value Units
SCF Done: -989.808968998 Eh
Zero-point correction 0.339911 Eh
Thermal correction to Energy 0.360819 Eh
Thermal correction to Enthalpy 0.361763 Eh
Thermal correction to Gibbs Free Energy 0.286089 Eh
Sum of electronic and zero-point Energies -989.469058 Eh
Sum of electronic and thermal Energies -989.448150 Eh
Sum of electronic and thermal Enthalpies -989.447206 Eh
Sum of electronic and thermal Free Energies -989.522880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 1.1656 0.4345 1.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8671 -111.2718 -129.4579 -5.9289 -2.0580 1.6719

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