GENERAL INFO

Title: 000264915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O5
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: -1142.72830044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4723 -1.6804 -0.2551 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7906 -126.4796 -147.2200 1.5863 13.8400 -1.5888

JOB |

Energies

Energy Value Units
SCF Done: -1142.72827893 Eh
Zero-point correction 0.326289 Eh
Thermal correction to Energy 0.348077 Eh
Thermal correction to Enthalpy 0.349021 Eh
Thermal correction to Gibbs Free Energy 0.273675 Eh
Sum of electronic and zero-point Energies -1142.401990 Eh
Sum of electronic and thermal Energies -1142.380202 Eh
Sum of electronic and thermal Enthalpies -1142.379258 Eh
Sum of electronic and thermal Free Energies -1142.454604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4509 1.4767 -0.9235 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4567 -129.2249 -143.9229 -3.3846 -12.8281 -6.9403

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