GENERAL INFO

Title: 000274599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H18N2
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: -1261.82155507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6286 0.4489 1.2643 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8121 -161.1492 -189.5732 0.0843 -3.7535 -2.4932

JOB |

Energies

Energy Value Units
SCF Done: -1261.82159093 Eh
Zero-point correction 0.383771 Eh
Thermal correction to Energy 0.406606 Eh
Thermal correction to Enthalpy 0.407550 Eh
Thermal correction to Gibbs Free Energy 0.330121 Eh
Sum of electronic and zero-point Energies -1261.437820 Eh
Sum of electronic and thermal Energies -1261.414985 Eh
Sum of electronic and thermal Enthalpies -1261.414041 Eh
Sum of electronic and thermal Free Energies -1261.491470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 0.5208 1.2806 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6055 -161.4379 -189.2476 0.1740 -2.4776 -3.7649

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