GENERAL INFO

Title: 000225643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17N
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: -978.192147124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6572 -0.6818 0.4399 1.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9052 -148.5806 -130.4061 0.3640 3.5218 -7.8398

JOB |

Energies

Energy Value Units
SCF Done: -978.192199516 Eh
Zero-point correction 0.331180 Eh
Thermal correction to Energy 0.349900 Eh
Thermal correction to Enthalpy 0.350844 Eh
Thermal correction to Gibbs Free Energy 0.282719 Eh
Sum of electronic and zero-point Energies -977.861020 Eh
Sum of electronic and thermal Energies -977.842299 Eh
Sum of electronic and thermal Enthalpies -977.841355 Eh
Sum of electronic and thermal Free Energies -977.909480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6789 0.6918 0.3884 1.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7182 -128.1960 -151.0519 2.5486 -2.1172 -3.3949

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