GENERAL INFO

Title: 000284201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O6
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: -1334.44897924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8413 1.9545 1.1170 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3188 -156.4490 -163.1591 3.5993 -4.4414 -3.4698

JOB |

Energies

Energy Value Units
SCF Done: -1334.44884436 Eh
Zero-point correction 0.389633 Eh
Thermal correction to Energy 0.416180 Eh
Thermal correction to Enthalpy 0.417125 Eh
Thermal correction to Gibbs Free Energy 0.327169 Eh
Sum of electronic and zero-point Energies -1334.059211 Eh
Sum of electronic and thermal Energies -1334.032664 Eh
Sum of electronic and thermal Enthalpies -1334.031720 Eh
Sum of electronic and thermal Free Energies -1334.121676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8720 1.8351 1.1568 6.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1630 -156.5292 -164.8219 6.7589 -5.9337 -2.1210

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