GENERAL INFO

Title: 000296815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2
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: -1033.45654579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -0.7597 -0.0665 1.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1799 -127.0816 -161.3762 1.2051 0.5466 3.6485

JOB |

Energies

Energy Value Units
SCF Done: -1033.45653281 Eh
Zero-point correction 0.346070 Eh
Thermal correction to Energy 0.366934 Eh
Thermal correction to Enthalpy 0.367878 Eh
Thermal correction to Gibbs Free Energy 0.291793 Eh
Sum of electronic and zero-point Energies -1033.110463 Eh
Sum of electronic and thermal Energies -1033.089599 Eh
Sum of electronic and thermal Enthalpies -1033.088654 Eh
Sum of electronic and thermal Free Energies -1033.164740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 0.7678 0.0204 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1874 -126.7121 -161.7213 1.3271 0.7960 -0.9645

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