GENERAL INFO

Title: 000050586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1349.18580494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5459 -3.7966 -0.9730 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0504 -153.0430 -172.2170 3.3095 10.5109 10.4761

JOB |

Energies

Energy Value Units
SCF Done: -1349.18578588 Eh
Zero-point correction 0.344487 Eh
Thermal correction to Energy 0.368715 Eh
Thermal correction to Enthalpy 0.369660 Eh
Thermal correction to Gibbs Free Energy 0.289095 Eh
Sum of electronic and zero-point Energies -1348.841298 Eh
Sum of electronic and thermal Energies -1348.817071 Eh
Sum of electronic and thermal Enthalpies -1348.816126 Eh
Sum of electronic and thermal Free Energies -1348.896691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7459 -3.6371 0.5221 6.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5061 -151.5617 -172.7889 -3.4143 10.5575 -9.6043

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