GENERAL INFO

Title: 000025530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1311.15522552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3755 0.0054 0.9971 1.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3614 -169.0191 -166.2900 -0.0571 -10.1565 0.0495

JOB |

Energies

Energy Value Units
SCF Done: -1311.15523031 Eh
Zero-point correction 0.340739 Eh
Thermal correction to Energy 0.364875 Eh
Thermal correction to Enthalpy 0.365819 Eh
Thermal correction to Gibbs Free Energy 0.285421 Eh
Sum of electronic and zero-point Energies -1310.814491 Eh
Sum of electronic and thermal Energies -1310.790356 Eh
Sum of electronic and thermal Enthalpies -1310.789412 Eh
Sum of electronic and thermal Free Energies -1310.869809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 -0.0065 -0.9992 1.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6596 -169.0189 -166.1607 0.0363 10.1818 0.0450

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