GENERAL INFO

Title: 000205594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O3
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: -1145.94846875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1307 2.8468 2.7367 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4582 -150.3928 -140.0628 11.7027 11.6803 10.1660

JOB |

Energies

Energy Value Units
SCF Done: -1145.94840688 Eh
Zero-point correction 0.365528 Eh
Thermal correction to Energy 0.387683 Eh
Thermal correction to Enthalpy 0.388628 Eh
Thermal correction to Gibbs Free Energy 0.311760 Eh
Sum of electronic and zero-point Energies -1145.582878 Eh
Sum of electronic and thermal Energies -1145.560724 Eh
Sum of electronic and thermal Enthalpies -1145.559779 Eh
Sum of electronic and thermal Free Energies -1145.636647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5291 3.1974 2.0776 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7639 -148.4948 -145.5797 14.2299 9.8997 9.4402

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