GENERAL INFO

Title: 000268044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5O5
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: -1464.48847120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1861 2.4964 0.5326 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4592 -178.6344 -173.9596 11.9914 -6.9582 -8.9259

JOB |

Energies

Energy Value Units
SCF Done: -1464.48829523 Eh
Zero-point correction 0.473341 Eh
Thermal correction to Energy 0.498114 Eh
Thermal correction to Enthalpy 0.499058 Eh
Thermal correction to Gibbs Free Energy 0.418496 Eh
Sum of electronic and zero-point Energies -1464.014954 Eh
Sum of electronic and thermal Energies -1463.990181 Eh
Sum of electronic and thermal Enthalpies -1463.989237 Eh
Sum of electronic and thermal Free Energies -1464.069800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 1.0961 1.8135 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1667 -163.6251 -183.8704 9.9541 2.8551 -1.0250

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