GENERAL INFO

Title: 000255253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3
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: -667.730755348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0287 0.1608 0.1016 0.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4453 -87.0817 -96.6957 7.0722 1.4331 -2.7930

JOB |

Energies

Energy Value Units
SCF Done: -667.730710579 Eh
Zero-point correction 0.254665 Eh
Thermal correction to Energy 0.269041 Eh
Thermal correction to Enthalpy 0.269985 Eh
Thermal correction to Gibbs Free Energy 0.210456 Eh
Sum of electronic and zero-point Energies -667.476046 Eh
Sum of electronic and thermal Energies -667.461670 Eh
Sum of electronic and thermal Enthalpies -667.460726 Eh
Sum of electronic and thermal Free Energies -667.520254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 0.1694 -0.0908 0.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9156 -89.0436 -96.2856 -6.5846 0.2837 3.6458

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