GENERAL INFO

Title: 000010803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.796661530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4732 -6.6805 3.4408 8.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6057 -91.6393 -92.7904 -0.5819 -4.8641 7.6582

JOB |

Energies

Energy Value Units
SCF Done: -837.796660035 Eh
Zero-point correction 0.314300 Eh
Thermal correction to Energy 0.333606 Eh
Thermal correction to Enthalpy 0.334550 Eh
Thermal correction to Gibbs Free Energy 0.263860 Eh
Sum of electronic and zero-point Energies -837.482360 Eh
Sum of electronic and thermal Energies -837.463054 Eh
Sum of electronic and thermal Enthalpies -837.462110 Eh
Sum of electronic and thermal Free Energies -837.532800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0812 -7.0184 3.1295 8.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9156 -91.0325 -93.0841 -0.4487 -5.0716 7.9080

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