GENERAL INFO

Title: 000110150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1350.32505409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8004 1.8795 0.7356 8.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0935 -163.2439 -165.6044 -17.5613 -0.9812 3.7698

JOB |

Energies

Energy Value Units
SCF Done: -1350.32515560 Eh
Zero-point correction 0.368820 Eh
Thermal correction to Energy 0.393302 Eh
Thermal correction to Enthalpy 0.394246 Eh
Thermal correction to Gibbs Free Energy 0.313182 Eh
Sum of electronic and zero-point Energies -1349.956335 Eh
Sum of electronic and thermal Energies -1349.931854 Eh
Sum of electronic and thermal Enthalpies -1349.930910 Eh
Sum of electronic and thermal Free Energies -1350.011973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7275 -2.1757 -0.6832 8.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1739 -163.9822 -166.3646 19.0153 -0.6348 3.0096

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