GENERAL INFO

Title: 000258421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161100
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: -1221.08843081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5093 2.7650 -1.6757 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9388 -139.8407 -159.7091 -2.3554 -2.8560 1.2900

JOB |

Energies

Energy Value Units
SCF Done: -1221.08843034 Eh
Zero-point correction 0.366861 Eh
Thermal correction to Energy 0.391900 Eh
Thermal correction to Enthalpy 0.392844 Eh
Thermal correction to Gibbs Free Energy 0.310551 Eh
Sum of electronic and zero-point Energies -1220.721570 Eh
Sum of electronic and thermal Energies -1220.696530 Eh
Sum of electronic and thermal Enthalpies -1220.695586 Eh
Sum of electronic and thermal Free Energies -1220.777879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5215 2.6804 1.7908 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1373 -139.5572 -159.8165 2.0064 -2.0340 -0.6363

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