GENERAL INFO

Title: 000039460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26265
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: -742.885644465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1202 0.4588 -1.1734 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2629 -87.8516 -99.6232 7.5153 -6.3448 -1.1025

JOB |

Energies

Energy Value Units
SCF Done: -742.885642925 Eh
Zero-point correction 0.259442 Eh
Thermal correction to Energy 0.275095 Eh
Thermal correction to Enthalpy 0.276039 Eh
Thermal correction to Gibbs Free Energy 0.214538 Eh
Sum of electronic and zero-point Energies -742.626201 Eh
Sum of electronic and thermal Energies -742.610548 Eh
Sum of electronic and thermal Enthalpies -742.609604 Eh
Sum of electronic and thermal Free Energies -742.671105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9921 0.9945 -1.1750 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9123 -86.2585 -98.9071 9.3691 -5.4311 0.6519

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