GENERAL INFO

Title: 000262416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168433
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: -665.355328626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4213 4.0107 -0.8110 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3221 -89.7785 -97.0757 7.3615 -10.6601 1.4818

JOB |

Energies

Energy Value Units
SCF Done: -665.355338863 Eh
Zero-point correction 0.211619 Eh
Thermal correction to Energy 0.223824 Eh
Thermal correction to Enthalpy 0.224768 Eh
Thermal correction to Gibbs Free Energy 0.170532 Eh
Sum of electronic and zero-point Energies -665.143720 Eh
Sum of electronic and thermal Energies -665.131515 Eh
Sum of electronic and thermal Enthalpies -665.130571 Eh
Sum of electronic and thermal Free Energies -665.184807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8450 -1.0608 -3.7725 4.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0088 -93.5171 -95.0707 -6.3783 10.7169 3.5071

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