GENERAL INFO

Title: 000254986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O5
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: -1301.04135919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -3.3679 0.9579 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4271 -151.8654 -159.4428 16.5229 4.0522 4.7635

JOB |

Energies

Energy Value Units
SCF Done: -1301.04122792 Eh
Zero-point correction 0.462679 Eh
Thermal correction to Energy 0.489960 Eh
Thermal correction to Enthalpy 0.490904 Eh
Thermal correction to Gibbs Free Energy 0.399354 Eh
Sum of electronic and zero-point Energies -1300.578549 Eh
Sum of electronic and thermal Energies -1300.551268 Eh
Sum of electronic and thermal Enthalpies -1300.550324 Eh
Sum of electronic and thermal Free Energies -1300.641873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 -2.1786 -2.8284 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4464 -155.2417 -163.0972 -14.5206 -3.4306 -1.5004

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