GENERAL INFO

Title: 000213996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O6
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: -1371.41364598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4858 -1.5581 2.1052 3.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5432 -151.7539 -165.7532 -15.2909 4.2676 -14.7030

JOB |

Energies

Energy Value Units
SCF Done: -1371.41364840 Eh
Zero-point correction 0.373158 Eh
Thermal correction to Energy 0.400960 Eh
Thermal correction to Enthalpy 0.401904 Eh
Thermal correction to Gibbs Free Energy 0.308632 Eh
Sum of electronic and zero-point Energies -1371.040490 Eh
Sum of electronic and thermal Energies -1371.012689 Eh
Sum of electronic and thermal Enthalpies -1371.011744 Eh
Sum of electronic and thermal Free Energies -1371.105017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5585 -1.8023 1.8001 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2009 -146.6719 -169.9499 -14.6977 1.0686 -11.8191

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