GENERAL INFO

Title: 000157254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95110
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: -1536.82628792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 -1.4343 3.4790 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4887 -180.7593 -212.0298 -10.7213 11.9372 -7.1864

JOB |

Energies

Energy Value Units
SCF Done: -1536.82626417 Eh
Zero-point correction 0.401162 Eh
Thermal correction to Energy 0.427597 Eh
Thermal correction to Enthalpy 0.428541 Eh
Thermal correction to Gibbs Free Energy 0.344381 Eh
Sum of electronic and zero-point Energies -1536.425102 Eh
Sum of electronic and thermal Energies -1536.398667 Eh
Sum of electronic and thermal Enthalpies -1536.397723 Eh
Sum of electronic and thermal Free Energies -1536.481883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9965 -1.8834 -3.3210 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8071 -182.3127 -212.6150 9.6206 12.0897 3.3258

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