GENERAL INFO

Title: 000103144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 5 O 5
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: -1538.06707160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2327 1.7572 -0.2731 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0603 -157.4197 -187.2595 39.7453 -10.0559 6.8492

JOB |

Energies

Energy Value Units
SCF Done: -1538.06709029 Eh
Zero-point correction 0.430385 Eh
Thermal correction to Energy 0.461264 Eh
Thermal correction to Enthalpy 0.462208 Eh
Thermal correction to Gibbs Free Energy 0.363489 Eh
Sum of electronic and zero-point Energies -1537.636706 Eh
Sum of electronic and thermal Energies -1537.605827 Eh
Sum of electronic and thermal Enthalpies -1537.604883 Eh
Sum of electronic and thermal Free Energies -1537.703601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2234 -1.8219 -0.0899 9.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5514 -158.1393 -186.3308 39.2470 8.1053 -8.9725

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