GENERAL INFO

Title: 000272343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H24N2
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: -1341.46937845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5263 -0.6447 -0.1260 1.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9446 -178.0897 -185.5795 0.4532 8.8048 7.2061

JOB |

Energies

Energy Value Units
SCF Done: -1341.46944484 Eh
Zero-point correction 0.458362 Eh
Thermal correction to Energy 0.485813 Eh
Thermal correction to Enthalpy 0.486757 Eh
Thermal correction to Gibbs Free Energy 0.397841 Eh
Sum of electronic and zero-point Energies -1341.011083 Eh
Sum of electronic and thermal Energies -1340.983632 Eh
Sum of electronic and thermal Enthalpies -1340.982688 Eh
Sum of electronic and thermal Free Energies -1341.071604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2611 0.9792 -0.4591 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1416 -171.4543 -192.1990 -4.0144 -4.6386 1.3528

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