GENERAL INFO

Title: 000188098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.610772872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 0.1228 0.8138 0.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6084 -130.0820 -149.9956 -3.8995 3.4012 6.5152

JOB |

Energies

Energy Value Units
SCF Done: -980.610848525 Eh
Zero-point correction 0.378632 Eh
Thermal correction to Energy 0.398715 Eh
Thermal correction to Enthalpy 0.399659 Eh
Thermal correction to Gibbs Free Energy 0.329263 Eh
Sum of electronic and zero-point Energies -980.232216 Eh
Sum of electronic and thermal Energies -980.212134 Eh
Sum of electronic and thermal Enthalpies -980.211190 Eh
Sum of electronic and thermal Free Energies -980.281585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3629 0.1968 0.7936 0.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9249 -130.8872 -150.5628 -4.3461 2.2063 6.6786

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