GENERAL INFO

Title: 000282663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O6
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: -1296.39090419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 5.8028 1.0998 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9937 -165.5720 -164.4169 2.3142 -0.7946 27.3868

JOB |

Energies

Energy Value Units
SCF Done: -1296.39088301 Eh
Zero-point correction 0.383135 Eh
Thermal correction to Energy 0.409901 Eh
Thermal correction to Enthalpy 0.410845 Eh
Thermal correction to Gibbs Free Energy 0.324338 Eh
Sum of electronic and zero-point Energies -1296.007748 Eh
Sum of electronic and thermal Energies -1295.980982 Eh
Sum of electronic and thermal Enthalpies -1295.980038 Eh
Sum of electronic and thermal Free Energies -1296.066545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 -5.4984 2.0915 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3657 -172.1296 -155.3566 4.8281 2.2733 -25.6408

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