GENERAL INFO

Title: 000263925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2
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: -1034.64847742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 -1.0838 -0.8559 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0441 -147.3055 -144.1045 2.2445 -1.8007 -6.5703

JOB |

Energies

Energy Value Units
SCF Done: -1034.64840119 Eh
Zero-point correction 0.366990 Eh
Thermal correction to Energy 0.388839 Eh
Thermal correction to Enthalpy 0.389784 Eh
Thermal correction to Gibbs Free Energy 0.312727 Eh
Sum of electronic and zero-point Energies -1034.281412 Eh
Sum of electronic and thermal Energies -1034.259562 Eh
Sum of electronic and thermal Enthalpies -1034.258618 Eh
Sum of electronic and thermal Free Energies -1034.335674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 0.1518 -1.3741 1.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9910 -139.1988 -152.0859 2.6748 -0.9362 1.4425

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