GENERAL INFO

Title: 000178644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 9 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: -1604.49604353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6443 -6.1813 -0.9674 6.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4323 -203.4124 -213.0215 50.6308 -3.6250 -14.0209

JOB |

Energies

Energy Value Units
SCF Done: -1604.49601460 Eh
Zero-point correction 0.417245 Eh
Thermal correction to Energy 0.447253 Eh
Thermal correction to Enthalpy 0.448197 Eh
Thermal correction to Gibbs Free Energy 0.353480 Eh
Sum of electronic and zero-point Energies -1604.078769 Eh
Sum of electronic and thermal Energies -1604.048762 Eh
Sum of electronic and thermal Enthalpies -1604.047817 Eh
Sum of electronic and thermal Free Energies -1604.142535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1466 6.0017 -0.4592 6.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7716 -215.2964 -207.8715 -40.3296 4.4762 -6.2549

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