GENERAL INFO

Title: 000063632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 4 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: -1560.13039527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9972 -0.1895 -0.1054 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9319 -175.3472 -197.0816 -14.9616 -20.9934 -1.9762

JOB |

Energies

Energy Value Units
SCF Done: -1560.13039863 Eh
Zero-point correction 0.447831 Eh
Thermal correction to Energy 0.478755 Eh
Thermal correction to Enthalpy 0.479699 Eh
Thermal correction to Gibbs Free Energy 0.378288 Eh
Sum of electronic and zero-point Energies -1559.682567 Eh
Sum of electronic and thermal Energies -1559.651644 Eh
Sum of electronic and thermal Enthalpies -1559.650699 Eh
Sum of electronic and thermal Free Energies -1559.752111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0017 0.1750 0.0361 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7106 -175.9674 -195.2726 16.8448 17.1779 -4.5906

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