GENERAL INFO

Title: 000118317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -666.777395190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4425 0.8802 3.5797 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1909 -87.4031 -92.7326 2.3604 2.1522 -3.7045

JOB |

Energies

Energy Value Units
SCF Done: -666.777441764 Eh
Zero-point correction 0.250786 Eh
Thermal correction to Energy 0.263852 Eh
Thermal correction to Enthalpy 0.264796 Eh
Thermal correction to Gibbs Free Energy 0.210383 Eh
Sum of electronic and zero-point Energies -666.526656 Eh
Sum of electronic and thermal Energies -666.513590 Eh
Sum of electronic and thermal Enthalpies -666.512646 Eh
Sum of electronic and thermal Free Energies -666.567059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2858 -3.7441 0.5638 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0345 -91.5788 -87.3540 -2.6435 1.5819 3.5239

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