GENERAL INFO

Title: 000292563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N4O7
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: -1559.29322495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1484 -5.9411 -1.2302 6.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5765 -158.2928 -187.6824 -30.4582 0.8234 -6.2626

JOB |

Energies

Energy Value Units
SCF Done: -1559.29320097 Eh
Zero-point correction 0.448079 Eh
Thermal correction to Energy 0.483055 Eh
Thermal correction to Enthalpy 0.483999 Eh
Thermal correction to Gibbs Free Energy 0.376216 Eh
Sum of electronic and zero-point Energies -1558.845122 Eh
Sum of electronic and thermal Energies -1558.810146 Eh
Sum of electronic and thermal Enthalpies -1558.809202 Eh
Sum of electronic and thermal Free Energies -1558.916985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9593 -5.9922 -1.2969 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7712 -156.8610 -187.7649 -31.2700 -0.5462 -5.4517

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