GENERAL INFO

Title: 000272908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N5O4
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: -1539.17846844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7148 -0.8718 0.0024 3.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7423 -173.1423 -183.9432 16.0626 -0.0085 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1539.17849759 Eh
Zero-point correction 0.437245 Eh
Thermal correction to Energy 0.466145 Eh
Thermal correction to Enthalpy 0.467089 Eh
Thermal correction to Gibbs Free Energy 0.374055 Eh
Sum of electronic and zero-point Energies -1538.741252 Eh
Sum of electronic and thermal Energies -1538.712353 Eh
Sum of electronic and thermal Enthalpies -1538.711408 Eh
Sum of electronic and thermal Free Energies -1538.804443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6491 -1.1149 0.0024 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7838 -175.1027 -183.9454 15.5511 -0.0080 -0.0051

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