GENERAL INFO

Title: 000218483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O4
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: -1069.99263251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 2.7500 0.1866 2.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4050 -130.7614 -137.2900 2.5487 11.6058 -9.6938

JOB |

Energies

Energy Value Units
SCF Done: -1069.99255688 Eh
Zero-point correction 0.365318 Eh
Thermal correction to Energy 0.388598 Eh
Thermal correction to Enthalpy 0.389542 Eh
Thermal correction to Gibbs Free Energy 0.310769 Eh
Sum of electronic and zero-point Energies -1069.627239 Eh
Sum of electronic and thermal Energies -1069.603959 Eh
Sum of electronic and thermal Enthalpies -1069.603015 Eh
Sum of electronic and thermal Free Energies -1069.681788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1953 -2.7658 -0.1145 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5145 -131.9086 -135.9736 -3.2801 -12.3136 -9.8216

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