GENERAL INFO

Title: 000147342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 4 O 5
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: -1595.91532106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8335 -5.0563 -0.0723 10.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1935 -199.9688 -204.8292 7.2129 1.9311 -2.4139

JOB |

Energies

Energy Value Units
SCF Done: -1595.91530600 Eh
Zero-point correction 0.415017 Eh
Thermal correction to Energy 0.442881 Eh
Thermal correction to Enthalpy 0.443825 Eh
Thermal correction to Gibbs Free Energy 0.359494 Eh
Sum of electronic and zero-point Energies -1595.500289 Eh
Sum of electronic and thermal Energies -1595.472425 Eh
Sum of electronic and thermal Enthalpies -1595.471481 Eh
Sum of electronic and thermal Free Energies -1595.555812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6915 5.2973 -0.0376 10.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6646 -199.7998 -204.8472 -7.5548 -1.4934 -2.4514

Report data Creative Commons License
This HTML file Creative Commons License