GENERAL INFO

Title: 000027107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18739
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: -744.052750995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0669 4.6377 -0.3208 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9088 -95.1227 -103.0430 4.4709 -2.5658 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -744.052744914 Eh
Zero-point correction 0.279236 Eh
Thermal correction to Energy 0.296277 Eh
Thermal correction to Enthalpy 0.297221 Eh
Thermal correction to Gibbs Free Energy 0.234464 Eh
Sum of electronic and zero-point Energies -743.773509 Eh
Sum of electronic and thermal Energies -743.756468 Eh
Sum of electronic and thermal Enthalpies -743.755524 Eh
Sum of electronic and thermal Free Energies -743.818281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 4.6707 -0.1048 4.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2939 -95.0986 -103.1162 4.1437 -2.0015 0.2708

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