GENERAL INFO

Title: 000271255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N4
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: -1145.25201531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0012 -2.6903 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6351 -145.3275 -164.1282 20.0689 -0.0033 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1145.25201347 Eh
Zero-point correction 0.402694 Eh
Thermal correction to Energy 0.426899 Eh
Thermal correction to Enthalpy 0.427843 Eh
Thermal correction to Gibbs Free Energy 0.346419 Eh
Sum of electronic and zero-point Energies -1144.849319 Eh
Sum of electronic and thermal Energies -1144.825115 Eh
Sum of electronic and thermal Enthalpies -1144.824170 Eh
Sum of electronic and thermal Free Energies -1144.905594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0012 2.6903 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5665 -145.3959 -164.2097 -20.0420 -0.0032 -0.0001

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