GENERAL INFO

Title: 000130795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75542
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: -1604.48456687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8576 -7.6402 7.9424 12.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5032 -196.4066 -211.9971 12.8357 -48.1504 21.1328

JOB |

Energies

Energy Value Units
SCF Done: -1604.48453299 Eh
Zero-point correction 0.418418 Eh
Thermal correction to Energy 0.447463 Eh
Thermal correction to Enthalpy 0.448407 Eh
Thermal correction to Gibbs Free Energy 0.357649 Eh
Sum of electronic and zero-point Energies -1604.066115 Eh
Sum of electronic and thermal Energies -1604.037070 Eh
Sum of electronic and thermal Enthalpies -1604.036126 Eh
Sum of electronic and thermal Free Energies -1604.126884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5589 10.4156 5.8406 12.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3808 -193.0723 -191.8250 -51.3288 0.1940 -11.7875

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