GENERAL INFO

Title: 000187964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 2
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: -1033.86963370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9791 -0.1610 0.0012 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2138 -118.4661 -137.5522 -0.3884 -0.0011 -0.0355

JOB |

Energies

Energy Value Units
SCF Done: -1033.86962922 Eh
Zero-point correction 0.360734 Eh
Thermal correction to Energy 0.379739 Eh
Thermal correction to Enthalpy 0.380683 Eh
Thermal correction to Gibbs Free Energy 0.312516 Eh
Sum of electronic and zero-point Energies -1033.508895 Eh
Sum of electronic and thermal Energies -1033.489890 Eh
Sum of electronic and thermal Enthalpies -1033.488946 Eh
Sum of electronic and thermal Free Energies -1033.557114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7836 0.0637 0.0000 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6079 -118.4744 -137.5523 -0.3189 0.0014 0.0262

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