GENERAL INFO

Title: 000133893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 22 N 6
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: -1444.89072242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 -3.0334 0.0841 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9445 -177.7353 -180.1616 -0.0510 -0.7216 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -1444.89085798 Eh
Zero-point correction 0.442590 Eh
Thermal correction to Energy 0.469639 Eh
Thermal correction to Enthalpy 0.470584 Eh
Thermal correction to Gibbs Free Energy 0.382735 Eh
Sum of electronic and zero-point Energies -1444.448268 Eh
Sum of electronic and thermal Energies -1444.421219 Eh
Sum of electronic and thermal Enthalpies -1444.420274 Eh
Sum of electronic and thermal Free Energies -1444.508123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 3.0357 0.0106 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8245 -177.9322 -180.2826 -0.0214 0.7779 -0.0218

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