GENERAL INFO

Title: 000256469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O
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: -742.857039392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5818 0.8797 -3.0999 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6154 -93.5864 -96.2198 -3.7059 3.7113 3.5319

JOB |

Energies

Energy Value Units
SCF Done: -742.857018720 Eh
Zero-point correction 0.260729 Eh
Thermal correction to Energy 0.275284 Eh
Thermal correction to Enthalpy 0.276228 Eh
Thermal correction to Gibbs Free Energy 0.218139 Eh
Sum of electronic and zero-point Energies -742.596289 Eh
Sum of electronic and thermal Energies -742.581735 Eh
Sum of electronic and thermal Enthalpies -742.580791 Eh
Sum of electronic and thermal Free Energies -742.638880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 -2.0367 -2.6533 4.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4516 -96.5911 -93.5631 -4.5149 -1.3893 -3.6683

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