GENERAL INFO

Title: 000033079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -744.017439720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 0.5817 2.8294 6.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5237 -105.2257 -102.0884 -2.2879 -10.4831 1.4048

JOB |

Energies

Energy Value Units
SCF Done: -744.017410497 Eh
Zero-point correction 0.280700 Eh
Thermal correction to Energy 0.296502 Eh
Thermal correction to Enthalpy 0.297446 Eh
Thermal correction to Gibbs Free Energy 0.235550 Eh
Sum of electronic and zero-point Energies -743.736711 Eh
Sum of electronic and thermal Energies -743.720908 Eh
Sum of electronic and thermal Enthalpies -743.719964 Eh
Sum of electronic and thermal Free Energies -743.781861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5012 -3.1157 0.4051 6.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9429 -101.7537 -105.4565 -9.8611 -2.3095 0.2977

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