GENERAL INFO

Title: 000056033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 6
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: -1335.66533826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.7599 -0.0002 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1368 -158.7828 -150.7253 0.0118 19.5270 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1335.66534214 Eh
Zero-point correction 0.411097 Eh
Thermal correction to Energy 0.440073 Eh
Thermal correction to Enthalpy 0.441017 Eh
Thermal correction to Gibbs Free Energy 0.346964 Eh
Sum of electronic and zero-point Energies -1335.254245 Eh
Sum of electronic and thermal Energies -1335.225270 Eh
Sum of electronic and thermal Enthalpies -1335.224325 Eh
Sum of electronic and thermal Free Energies -1335.318378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.7598 -0.0004 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5814 -158.3490 -152.2826 0.0004 17.9857 0.0020

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