GENERAL INFO

Title: 000266245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N6
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: -1330.59996043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 -1.4867 -0.5995 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1755 -174.0699 -196.0986 -0.7651 2.8459 10.3513

JOB |

Energies

Energy Value Units
SCF Done: -1330.59995006 Eh
Zero-point correction 0.419622 Eh
Thermal correction to Energy 0.447093 Eh
Thermal correction to Enthalpy 0.448037 Eh
Thermal correction to Gibbs Free Energy 0.356619 Eh
Sum of electronic and zero-point Energies -1330.180328 Eh
Sum of electronic and thermal Energies -1330.152857 Eh
Sum of electronic and thermal Enthalpies -1330.151913 Eh
Sum of electronic and thermal Free Energies -1330.243331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 1.6037 -0.0090 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0503 -169.2222 -200.3246 -0.0243 -0.5817 0.0694

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