GENERAL INFO

Title: 000125620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 5 O 4
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: -1536.83136668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5062 -7.9597 4.5553 9.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8684 -181.9965 -207.6495 32.9425 -12.0529 5.9321

JOB |

Energies

Energy Value Units
SCF Done: -1536.83134724 Eh
Zero-point correction 0.401774 Eh
Thermal correction to Energy 0.427593 Eh
Thermal correction to Enthalpy 0.428537 Eh
Thermal correction to Gibbs Free Energy 0.346880 Eh
Sum of electronic and zero-point Energies -1536.429573 Eh
Sum of electronic and thermal Energies -1536.403754 Eh
Sum of electronic and thermal Enthalpies -1536.402810 Eh
Sum of electronic and thermal Free Energies -1536.484467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -8.1600 4.2071 9.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5283 -181.5798 -206.6396 32.3583 -11.0891 6.1714

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