GENERAL INFO

Title: 000178850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1296.19238697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6998 3.5426 1.3693 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0100 -137.0330 -155.7994 4.1227 -5.1386 12.6570

JOB |

Energies

Energy Value Units
SCF Done: -1296.19233834 Eh
Zero-point correction 0.368349 Eh
Thermal correction to Energy 0.395336 Eh
Thermal correction to Enthalpy 0.396280 Eh
Thermal correction to Gibbs Free Energy 0.305469 Eh
Sum of electronic and zero-point Energies -1295.823989 Eh
Sum of electronic and thermal Energies -1295.797002 Eh
Sum of electronic and thermal Enthalpies -1295.796058 Eh
Sum of electronic and thermal Free Energies -1295.886870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2377 3.2937 -0.6205 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5479 -133.9158 -161.0242 -7.4871 -4.9858 -7.8938

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