GENERAL INFO

Title: 000153190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98356
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: -1411.36467698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6192 7.8591 -0.0232 8.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8484 -174.8417 -182.8266 4.3740 -1.1077 -0.0333

JOB |

Energies

Energy Value Units
SCF Done: -1411.36469846 Eh
Zero-point correction 0.476930 Eh
Thermal correction to Energy 0.507452 Eh
Thermal correction to Enthalpy 0.508396 Eh
Thermal correction to Gibbs Free Energy 0.411908 Eh
Sum of electronic and zero-point Energies -1410.887769 Eh
Sum of electronic and thermal Energies -1410.857247 Eh
Sum of electronic and thermal Enthalpies -1410.856303 Eh
Sum of electronic and thermal Free Energies -1410.952791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3738 -8.1703 -0.0119 8.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3046 -177.5339 -182.8314 0.4432 -0.9889 0.0032

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