GENERAL INFO

Title: 000276146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4
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: -1184.15868451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3654 -1.1785 -1.4238 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7906 -150.9879 -140.9881 4.4781 2.9469 13.4890

JOB |

Energies

Energy Value Units
SCF Done: -1184.15887349 Eh
Zero-point correction 0.381952 Eh
Thermal correction to Energy 0.407432 Eh
Thermal correction to Enthalpy 0.408376 Eh
Thermal correction to Gibbs Free Energy 0.325558 Eh
Sum of electronic and zero-point Energies -1183.776921 Eh
Sum of electronic and thermal Energies -1183.751441 Eh
Sum of electronic and thermal Enthalpies -1183.750497 Eh
Sum of electronic and thermal Free Energies -1183.833316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1409 -1.8493 1.0014 3.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3499 -133.5025 -156.7366 2.7626 -5.3857 -8.7181

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