GENERAL INFO

Title: 000266242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N6
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: -1254.51965043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 -0.7532 0.3029 0.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9430 -163.9204 -182.6266 0.6927 4.0568 -7.8880

JOB |

Energies

Energy Value Units
SCF Done: -1254.51963299 Eh
Zero-point correction 0.408572 Eh
Thermal correction to Energy 0.434875 Eh
Thermal correction to Enthalpy 0.435819 Eh
Thermal correction to Gibbs Free Energy 0.348619 Eh
Sum of electronic and zero-point Energies -1254.111061 Eh
Sum of electronic and thermal Energies -1254.084758 Eh
Sum of electronic and thermal Enthalpies -1254.083814 Eh
Sum of electronic and thermal Free Energies -1254.171014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.8122 0.0253 0.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6359 -161.0418 -185.8021 -0.0082 0.1690 -0.1273

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