GENERAL INFO

Title: 000026243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1258.21150371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8031 -2.3820 0.5193 5.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5164 -124.6445 -170.2942 3.9167 2.5972 2.2371

JOB |

Energies

Energy Value Units
SCF Done: -1258.21160469 Eh
Zero-point correction 0.366336 Eh
Thermal correction to Energy 0.391354 Eh
Thermal correction to Enthalpy 0.392298 Eh
Thermal correction to Gibbs Free Energy 0.309368 Eh
Sum of electronic and zero-point Energies -1257.845269 Eh
Sum of electronic and thermal Energies -1257.820251 Eh
Sum of electronic and thermal Enthalpies -1257.819306 Eh
Sum of electronic and thermal Free Energies -1257.902236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0676 -1.6722 0.7355 5.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8911 -123.3377 -170.2010 2.7137 3.4782 1.9574

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