GENERAL INFO

Title: 000058282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3
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: -668.938444142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 1.2275 -1.4160 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7828 -87.4421 -99.3012 11.1436 -3.6199 -2.9465

JOB |

Energies

Energy Value Units
SCF Done: -668.938440639 Eh
Zero-point correction 0.273880 Eh
Thermal correction to Energy 0.290735 Eh
Thermal correction to Enthalpy 0.291679 Eh
Thermal correction to Gibbs Free Energy 0.228699 Eh
Sum of electronic and zero-point Energies -668.664561 Eh
Sum of electronic and thermal Energies -668.647706 Eh
Sum of electronic and thermal Enthalpies -668.646762 Eh
Sum of electronic and thermal Free Energies -668.709742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 1.5460 -1.0591 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0577 -87.6324 -100.0556 10.7318 -0.8120 0.4020

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