GENERAL INFO

Title: 000296142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O4
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: -1221.07144583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1423 -4.1902 -0.3289 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2154 -155.1085 -159.6503 -17.0848 12.2887 2.8811

JOB |

Energies

Energy Value Units
SCF Done: -1221.07144856 Eh
Zero-point correction 0.368127 Eh
Thermal correction to Energy 0.392352 Eh
Thermal correction to Enthalpy 0.393296 Eh
Thermal correction to Gibbs Free Energy 0.312663 Eh
Sum of electronic and zero-point Energies -1220.703322 Eh
Sum of electronic and thermal Energies -1220.679096 Eh
Sum of electronic and thermal Enthalpies -1220.678152 Eh
Sum of electronic and thermal Free Energies -1220.758786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3530 -3.9929 0.5977 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2088 -157.4670 -158.0009 18.0213 11.6035 -2.8877

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