GENERAL INFO

Title: 000161288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1034.65169942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6923 1.0464 -0.1622 1.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3857 -135.1040 -155.1312 4.4621 0.3188 2.5738

JOB |

Energies

Energy Value Units
SCF Done: -1034.65173101 Eh
Zero-point correction 0.369075 Eh
Thermal correction to Energy 0.390243 Eh
Thermal correction to Enthalpy 0.391187 Eh
Thermal correction to Gibbs Free Energy 0.316494 Eh
Sum of electronic and zero-point Energies -1034.282656 Eh
Sum of electronic and thermal Energies -1034.261488 Eh
Sum of electronic and thermal Enthalpies -1034.260544 Eh
Sum of electronic and thermal Free Energies -1034.335237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6879 -0.9934 0.3748 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4255 -134.8804 -155.3353 -4.4008 0.6340 -1.6303

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