GENERAL INFO

Title: 000214697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5
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: -1143.99887641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -0.6665 0.7426 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8093 -136.0747 -148.6876 1.1558 4.5904 2.0921

JOB |

Energies

Energy Value Units
SCF Done: -1143.99885000 Eh
Zero-point correction 0.345725 Eh
Thermal correction to Energy 0.369845 Eh
Thermal correction to Enthalpy 0.370789 Eh
Thermal correction to Gibbs Free Energy 0.289359 Eh
Sum of electronic and zero-point Energies -1143.653125 Eh
Sum of electronic and thermal Energies -1143.629005 Eh
Sum of electronic and thermal Enthalpies -1143.628061 Eh
Sum of electronic and thermal Free Energies -1143.709491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2993 0.3210 -0.8285 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8565 -134.7540 -149.1070 -3.7234 -3.9223 0.4572

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