GENERAL INFO

Title: 000296137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186531
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: -1221.03086502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 2.4331 3.9289 4.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3930 -145.2499 -161.2008 2.8622 5.0702 2.1845

JOB |

Energies

Energy Value Units
SCF Done: -1221.03080171 Eh
Zero-point correction 0.366335 Eh
Thermal correction to Energy 0.390547 Eh
Thermal correction to Enthalpy 0.391491 Eh
Thermal correction to Gibbs Free Energy 0.310390 Eh
Sum of electronic and zero-point Energies -1220.664467 Eh
Sum of electronic and thermal Energies -1220.640255 Eh
Sum of electronic and thermal Enthalpies -1220.639311 Eh
Sum of electronic and thermal Free Energies -1220.720411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1523 -4.1653 2.0052 4.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4962 -148.2030 -155.7781 3.2890 -7.0980 4.9741

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