GENERAL INFO

Title: 000054206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 14 N 4 O 11
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: -2004.97734261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0616 7.8156 3.8406 11.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7286 -229.0495 -235.2172 -26.3372 17.7198 -6.4975

JOB |

Energies

Energy Value Units
SCF Done: -2004.97734708 Eh
Zero-point correction 0.358665 Eh
Thermal correction to Energy 0.392873 Eh
Thermal correction to Enthalpy 0.393817 Eh
Thermal correction to Gibbs Free Energy 0.286473 Eh
Sum of electronic and zero-point Energies -2004.618682 Eh
Sum of electronic and thermal Energies -2004.584474 Eh
Sum of electronic and thermal Enthalpies -2004.583530 Eh
Sum of electronic and thermal Free Energies -2004.690874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9670 9.3296 -3.7401 11.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9967 -215.7012 -234.9498 25.8559 15.9058 9.8533

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