GENERAL INFO

Title: 000266264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N6O4
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: -1552.62847025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 6.5013 0.0058 6.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5154 -132.1745 -201.3347 0.0480 8.7031 -0.2321

JOB |

Energies

Energy Value Units
SCF Done: -1552.62846901 Eh
Zero-point correction 0.379795 Eh
Thermal correction to Energy 0.408233 Eh
Thermal correction to Enthalpy 0.409178 Eh
Thermal correction to Gibbs Free Energy 0.314894 Eh
Sum of electronic and zero-point Energies -1552.248674 Eh
Sum of electronic and thermal Energies -1552.220236 Eh
Sum of electronic and thermal Enthalpies -1552.219291 Eh
Sum of electronic and thermal Free Energies -1552.313575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 6.5013 -0.0172 6.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7185 -131.3898 -201.1319 -0.0338 9.1646 0.0471

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