GENERAL INFO

Title: 000048876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5
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: -778.265249188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 -0.9753 2.1694 2.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7953 -109.3009 -116.9554 -12.6987 9.5964 9.7284

JOB |

Energies

Energy Value Units
SCF Done: -778.265149046 Eh
Zero-point correction 0.286744 Eh
Thermal correction to Energy 0.302649 Eh
Thermal correction to Enthalpy 0.303593 Eh
Thermal correction to Gibbs Free Energy 0.242344 Eh
Sum of electronic and zero-point Energies -777.978405 Eh
Sum of electronic and thermal Energies -777.962500 Eh
Sum of electronic and thermal Enthalpies -777.961556 Eh
Sum of electronic and thermal Free Energies -778.022805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4120 -1.5786 -1.7691 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7182 -114.8642 -110.2939 15.9036 5.8789 -9.8098

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