GENERAL INFO

Title: 000221774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21N5
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: -1275.39633457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9634 -1.3584 -0.0486 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1052 -163.2118 -180.6119 -12.8212 0.6829 -4.3115

JOB |

Energies

Energy Value Units
SCF Done: -1275.39631311 Eh
Zero-point correction 0.407112 Eh
Thermal correction to Energy 0.432238 Eh
Thermal correction to Enthalpy 0.433182 Eh
Thermal correction to Gibbs Free Energy 0.349410 Eh
Sum of electronic and zero-point Energies -1274.989201 Eh
Sum of electronic and thermal Energies -1274.964075 Eh
Sum of electronic and thermal Enthalpies -1274.963131 Eh
Sum of electronic and thermal Free Energies -1275.046903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 1.9133 -0.0397 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2107 -157.3757 -181.2082 -12.2961 0.2750 3.2801

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