GENERAL INFO

Title: 000213997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O7
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: -1410.90203271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 0.0112 -0.8612 0.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3155 -191.1879 -171.2210 -0.5698 12.0532 -0.1751

JOB |

Energies

Energy Value Units
SCF Done: -1410.90199532 Eh
Zero-point correction 0.415797 Eh
Thermal correction to Energy 0.445706 Eh
Thermal correction to Enthalpy 0.446650 Eh
Thermal correction to Gibbs Free Energy 0.348847 Eh
Sum of electronic and zero-point Energies -1410.486198 Eh
Sum of electronic and thermal Energies -1410.456290 Eh
Sum of electronic and thermal Enthalpies -1410.455345 Eh
Sum of electronic and thermal Free Energies -1410.553148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -0.0620 0.8592 0.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1947 -143.1201 -172.2832 0.1357 -0.0532 -10.4177

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