GENERAL INFO

Title: 000175167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 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: -1385.54908369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8730 7.1221 -3.7945 8.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1061 -189.6881 -178.8773 33.9222 1.7456 9.4728

JOB |

Energies

Energy Value Units
SCF Done: -1385.54903559 Eh
Zero-point correction 0.385905 Eh
Thermal correction to Energy 0.414779 Eh
Thermal correction to Enthalpy 0.415723 Eh
Thermal correction to Gibbs Free Energy 0.322748 Eh
Sum of electronic and zero-point Energies -1385.163130 Eh
Sum of electronic and thermal Energies -1385.134257 Eh
Sum of electronic and thermal Enthalpies -1385.133313 Eh
Sum of electronic and thermal Free Energies -1385.226287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1901 7.8151 1.6627 8.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4930 -190.6379 -174.0015 -30.4655 11.8817 -3.2713

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