GENERAL INFO

Title: 000182591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113863
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: -742.907349972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0773 -6.8313 1.1398 7.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4535 -99.5589 -102.0565 -4.6824 -2.5846 2.2554

JOB |

Energies

Energy Value Units
SCF Done: -742.907325341 Eh
Zero-point correction 0.262272 Eh
Thermal correction to Energy 0.276895 Eh
Thermal correction to Enthalpy 0.277839 Eh
Thermal correction to Gibbs Free Energy 0.220532 Eh
Sum of electronic and zero-point Energies -742.645053 Eh
Sum of electronic and thermal Energies -742.630430 Eh
Sum of electronic and thermal Enthalpies -742.629486 Eh
Sum of electronic and thermal Free Energies -742.686794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9556 -6.8793 0.9436 7.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6870 -100.0757 -101.8293 -5.3852 -2.8785 2.2825

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