GENERAL INFO

Title: 000261793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.74956641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7472 0.8383 -0.9573 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0606 -139.2410 -164.0411 8.3442 2.4783 8.1505

JOB |

Energies

Energy Value Units
SCF Done: -1188.74958165 Eh
Zero-point correction 0.461400 Eh
Thermal correction to Energy 0.486235 Eh
Thermal correction to Enthalpy 0.487180 Eh
Thermal correction to Gibbs Free Energy 0.407955 Eh
Sum of electronic and zero-point Energies -1188.288181 Eh
Sum of electronic and thermal Energies -1188.263346 Eh
Sum of electronic and thermal Enthalpies -1188.262402 Eh
Sum of electronic and thermal Free Energies -1188.341627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 -0.9014 0.9734 2.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3963 -139.8122 -164.5320 -9.9609 -2.5011 7.4353

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