GENERAL INFO

Title: 000149610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1295.05176842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8052 1.5561 -1.7980 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5624 -173.1248 -165.6293 4.6320 20.0307 -6.3897

JOB |

Energies

Energy Value Units
SCF Done: -1295.05177678 Eh
Zero-point correction 0.349876 Eh
Thermal correction to Energy 0.373738 Eh
Thermal correction to Enthalpy 0.374682 Eh
Thermal correction to Gibbs Free Energy 0.296723 Eh
Sum of electronic and zero-point Energies -1294.701901 Eh
Sum of electronic and thermal Energies -1294.678039 Eh
Sum of electronic and thermal Enthalpies -1294.677094 Eh
Sum of electronic and thermal Free Energies -1294.755053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7353 -1.7486 1.8813 7.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3288 -173.2718 -165.0298 -6.7697 -19.8877 -5.1120

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