GENERAL INFO

Title: 000186848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1054.72255753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3091 -5.2464 1.3131 11.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5143 -111.2503 -144.1339 -24.4167 -1.3621 3.7742

JOB |

Energies

Energy Value Units
SCF Done: -1054.72250861 Eh
Zero-point correction 0.359632 Eh
Thermal correction to Energy 0.377885 Eh
Thermal correction to Enthalpy 0.378829 Eh
Thermal correction to Gibbs Free Energy 0.313064 Eh
Sum of electronic and zero-point Energies -1054.362876 Eh
Sum of electronic and thermal Energies -1054.344624 Eh
Sum of electronic and thermal Enthalpies -1054.343680 Eh
Sum of electronic and thermal Free Energies -1054.409445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3253 -4.4842 1.3218 11.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0310 -114.0604 -144.2796 -20.3034 -1.7571 3.2230

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