GENERAL INFO

Title: 000137732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -666.496614953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 -1.1327 -1.1229 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5535 -92.0468 -90.6849 -4.4224 -2.3112 9.6090

JOB |

Energies

Energy Value Units
SCF Done: -666.496629057 Eh
Zero-point correction 0.230544 Eh
Thermal correction to Energy 0.244760 Eh
Thermal correction to Enthalpy 0.245704 Eh
Thermal correction to Gibbs Free Energy 0.188252 Eh
Sum of electronic and zero-point Energies -666.266085 Eh
Sum of electronic and thermal Energies -666.251869 Eh
Sum of electronic and thermal Enthalpies -666.250925 Eh
Sum of electronic and thermal Free Energies -666.308377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3570 1.5159 0.0353 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5125 -81.8934 -101.0673 -3.9122 -0.1999 -0.0058

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