GENERAL INFO

Title: 000165308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 7 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: -1686.51332607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0269 -3.8434 1.6484 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6455 -241.6743 -219.1343 6.2596 1.6903 1.8335

JOB |

Energies

Energy Value Units
SCF Done: -1686.51329977 Eh
Zero-point correction 0.456314 Eh
Thermal correction to Energy 0.489028 Eh
Thermal correction to Enthalpy 0.489972 Eh
Thermal correction to Gibbs Free Energy 0.385690 Eh
Sum of electronic and zero-point Energies -1686.056986 Eh
Sum of electronic and thermal Energies -1686.024272 Eh
Sum of electronic and thermal Enthalpies -1686.023327 Eh
Sum of electronic and thermal Free Energies -1686.127610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0076 -3.9796 1.3149 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5859 -241.9191 -218.8823 5.6720 2.5066 -0.2605

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