GENERAL INFO

Title: 000021325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 3
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: -1145.99733119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6286 4.3783 -1.0898 5.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0516 -149.9050 -152.7962 2.6606 1.0635 10.6741

JOB |

Energies

Energy Value Units
SCF Done: -1145.99725551 Eh
Zero-point correction 0.364770 Eh
Thermal correction to Energy 0.387428 Eh
Thermal correction to Enthalpy 0.388372 Eh
Thermal correction to Gibbs Free Energy 0.310230 Eh
Sum of electronic and zero-point Energies -1145.632486 Eh
Sum of electronic and thermal Energies -1145.609827 Eh
Sum of electronic and thermal Enthalpies -1145.608883 Eh
Sum of electronic and thermal Free Energies -1145.687025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8909 -3.4576 2.5347 5.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4631 -160.4236 -141.4795 4.1276 -2.3835 -1.2800

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