GENERAL INFO

Title: 000241804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.346366689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 1.5945 -0.0182 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4275 -73.2626 -101.6956 -5.7426 0.5014 -0.5083

JOB |

Energies

Energy Value Units
SCF Done: -665.346365862 Eh
Zero-point correction 0.211183 Eh
Thermal correction to Energy 0.224217 Eh
Thermal correction to Enthalpy 0.225161 Eh
Thermal correction to Gibbs Free Energy 0.172381 Eh
Sum of electronic and zero-point Energies -665.135183 Eh
Sum of electronic and thermal Energies -665.122149 Eh
Sum of electronic and thermal Enthalpies -665.121205 Eh
Sum of electronic and thermal Free Energies -665.173985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6758 1.5903 0.0041 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5464 -73.3674 -101.7091 5.9105 -0.0003 0.0123

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