GENERAL INFO

Title: 000054562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -671.299516903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0556 -2.6586 0.8130 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6518 -93.6476 -99.8170 -13.0971 -0.2134 -0.8523

JOB |

Energies

Energy Value Units
SCF Done: -671.299559751 Eh
Zero-point correction 0.324648 Eh
Thermal correction to Energy 0.339650 Eh
Thermal correction to Enthalpy 0.340594 Eh
Thermal correction to Gibbs Free Energy 0.282128 Eh
Sum of electronic and zero-point Energies -670.974912 Eh
Sum of electronic and thermal Energies -670.959910 Eh
Sum of electronic and thermal Enthalpies -670.958966 Eh
Sum of electronic and thermal Free Energies -671.017432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9415 2.7437 0.8119 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1715 -94.8643 -99.8447 -13.9672 0.0036 0.8184

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