GENERAL INFO

Title: 000182323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1481.69469845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4579 1.0437 -3.6298 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5926 -168.6386 -200.9459 23.3972 3.9330 -0.6098

JOB |

Energies

Energy Value Units
SCF Done: -1481.69464392 Eh
Zero-point correction 0.393798 Eh
Thermal correction to Energy 0.420265 Eh
Thermal correction to Enthalpy 0.421209 Eh
Thermal correction to Gibbs Free Energy 0.335859 Eh
Sum of electronic and zero-point Energies -1481.300846 Eh
Sum of electronic and thermal Energies -1481.274379 Eh
Sum of electronic and thermal Enthalpies -1481.273435 Eh
Sum of electronic and thermal Free Energies -1481.358785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1258 -1.0614 -3.8295 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6266 -179.5030 -200.1859 23.2326 -1.5763 4.4063

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