GENERAL INFO

Title: 000253772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3
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: -1050.69466211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3637 -1.5507 3.9467 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3981 -145.2959 -146.6120 10.2255 1.4881 3.9519

JOB |

Energies

Energy Value Units
SCF Done: -1050.69461098 Eh
Zero-point correction 0.359051 Eh
Thermal correction to Energy 0.379615 Eh
Thermal correction to Enthalpy 0.380559 Eh
Thermal correction to Gibbs Free Energy 0.309271 Eh
Sum of electronic and zero-point Energies -1050.335560 Eh
Sum of electronic and thermal Energies -1050.314996 Eh
Sum of electronic and thermal Enthalpies -1050.314052 Eh
Sum of electronic and thermal Free Energies -1050.385340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -1.7684 -3.8933 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9748 -146.1042 -146.1858 -9.9973 1.9878 -3.9305

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