GENERAL INFO

Title: 000053173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1389.00887001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5509 1.3074 2.6684 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4624 -171.6389 -185.8060 10.0623 -9.5335 -2.2473

JOB |

Energies

Energy Value Units
SCF Done: -1389.00884256 Eh
Zero-point correction 0.449479 Eh
Thermal correction to Energy 0.476321 Eh
Thermal correction to Enthalpy 0.477265 Eh
Thermal correction to Gibbs Free Energy 0.387422 Eh
Sum of electronic and zero-point Energies -1388.559364 Eh
Sum of electronic and thermal Energies -1388.532522 Eh
Sum of electronic and thermal Enthalpies -1388.531578 Eh
Sum of electronic and thermal Free Energies -1388.621421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5496 -1.0583 2.7793 5.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5631 -171.4570 -186.4284 10.6977 8.5740 1.1303

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