GENERAL INFO

Title: 000039461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -742.882934998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7530 0.0183 -0.9961 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8007 -88.3602 -99.1426 7.4972 -9.6688 -3.1707

JOB |

Energies

Energy Value Units
SCF Done: -742.882893423 Eh
Zero-point correction 0.258799 Eh
Thermal correction to Energy 0.273758 Eh
Thermal correction to Enthalpy 0.274702 Eh
Thermal correction to Gibbs Free Energy 0.215791 Eh
Sum of electronic and zero-point Energies -742.624095 Eh
Sum of electronic and thermal Energies -742.609135 Eh
Sum of electronic and thermal Enthalpies -742.608191 Eh
Sum of electronic and thermal Free Energies -742.667103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7132 -0.3085 -1.0916 3.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3279 -87.5328 -99.2851 9.9768 8.1002 -0.0393

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