GENERAL INFO

Title: 000263463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N4
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: -1222.58300730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0009 -2.2131 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9293 -153.0514 -177.7853 -3.1441 -0.0012 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1222.58301695 Eh
Zero-point correction 0.441042 Eh
Thermal correction to Energy 0.463986 Eh
Thermal correction to Enthalpy 0.464931 Eh
Thermal correction to Gibbs Free Energy 0.390267 Eh
Sum of electronic and zero-point Energies -1222.141975 Eh
Sum of electronic and thermal Energies -1222.119030 Eh
Sum of electronic and thermal Enthalpies -1222.118086 Eh
Sum of electronic and thermal Free Energies -1222.192750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0009 2.2130 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8388 -153.1407 -177.7991 3.8148 0.0013 0.0057

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