GENERAL INFO

Title: 000225429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H23N5
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: -1428.92696999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8669 0.6773 1.0250 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1454 -201.3893 -181.6080 -8.4298 -5.6936 13.8589

JOB |

Energies

Energy Value Units
SCF Done: -1428.92695325 Eh
Zero-point correction 0.455769 Eh
Thermal correction to Energy 0.482524 Eh
Thermal correction to Enthalpy 0.483468 Eh
Thermal correction to Gibbs Free Energy 0.398321 Eh
Sum of electronic and zero-point Energies -1428.471185 Eh
Sum of electronic and thermal Energies -1428.444429 Eh
Sum of electronic and thermal Enthalpies -1428.443485 Eh
Sum of electronic and thermal Free Energies -1428.528632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7928 -1.2994 -0.3033 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9645 -174.2758 -207.8479 -7.7358 -5.4486 5.5579

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