GENERAL INFO

Title: 000289804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N4
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: -1221.25042713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4323 -170.0740 -152.8877 0.0066 -23.8506 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -1221.25040945 Eh
Zero-point correction 0.410213 Eh
Thermal correction to Energy 0.435625 Eh
Thermal correction to Enthalpy 0.436570 Eh
Thermal correction to Gibbs Free Energy 0.348162 Eh
Sum of electronic and zero-point Energies -1220.840197 Eh
Sum of electronic and thermal Energies -1220.814784 Eh
Sum of electronic and thermal Enthalpies -1220.813840 Eh
Sum of electronic and thermal Free Energies -1220.902247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8140 -147.5030 -170.0740 -22.1052 0.0315 0.0065

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