GENERAL INFO

Title: 000175512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 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: -1411.24039372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3829 0.9280 3.1073 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8754 -187.7277 -175.5222 -6.3022 -19.4994 -7.7528

JOB |

Energies

Energy Value Units
SCF Done: -1411.24019204 Eh
Zero-point correction 0.476852 Eh
Thermal correction to Energy 0.504659 Eh
Thermal correction to Enthalpy 0.505603 Eh
Thermal correction to Gibbs Free Energy 0.417327 Eh
Sum of electronic and zero-point Energies -1410.763340 Eh
Sum of electronic and thermal Energies -1410.735533 Eh
Sum of electronic and thermal Enthalpies -1410.734589 Eh
Sum of electronic and thermal Free Energies -1410.822865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.7219 -2.7711 4.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6398 -191.4781 -172.6229 11.6567 -17.3437 4.3535

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