GENERAL INFO

Title: 000122065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 3
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: -1257.70410603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2668 0.8823 2.4546 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3358 -163.7571 -167.6315 -15.7886 1.8324 2.6733

JOB |

Energies

Energy Value Units
SCF Done: -1257.70401849 Eh
Zero-point correction 0.421804 Eh
Thermal correction to Energy 0.446648 Eh
Thermal correction to Enthalpy 0.447593 Eh
Thermal correction to Gibbs Free Energy 0.364232 Eh
Sum of electronic and zero-point Energies -1257.282214 Eh
Sum of electronic and thermal Energies -1257.257370 Eh
Sum of electronic and thermal Enthalpies -1257.256426 Eh
Sum of electronic and thermal Free Energies -1257.339787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2555 0.6370 2.5533 5.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7024 -164.1875 -167.0013 -16.0945 -0.2546 3.0129

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