GENERAL INFO

Title: 000263352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N4O7
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: -1709.11514642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2603 0.9152 0.3143 8.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3777 -216.3491 -200.8226 -13.0809 -10.0826 -3.8251

JOB |

Energies

Energy Value Units
SCF Done: -1709.11516286 Eh
Zero-point correction 0.434706 Eh
Thermal correction to Energy 0.465180 Eh
Thermal correction to Enthalpy 0.466124 Eh
Thermal correction to Gibbs Free Energy 0.371965 Eh
Sum of electronic and zero-point Energies -1708.680457 Eh
Sum of electronic and thermal Energies -1708.649983 Eh
Sum of electronic and thermal Enthalpies -1708.649039 Eh
Sum of electronic and thermal Free Energies -1708.743198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3085 -0.3221 0.1840 8.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3895 -213.5355 -199.4495 8.7487 -5.5657 -0.2520

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