GENERAL INFO

Title: 000197893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 5
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: -1236.17740138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8610 0.4235 -0.2786 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4160 -160.1242 -160.1897 -13.1776 -3.1144 0.8386

JOB |

Energies

Energy Value Units
SCF Done: -1236.17734598 Eh
Zero-point correction 0.352081 Eh
Thermal correction to Energy 0.374535 Eh
Thermal correction to Enthalpy 0.375479 Eh
Thermal correction to Gibbs Free Energy 0.297204 Eh
Sum of electronic and zero-point Energies -1235.825265 Eh
Sum of electronic and thermal Energies -1235.802811 Eh
Sum of electronic and thermal Enthalpies -1235.801867 Eh
Sum of electronic and thermal Free Energies -1235.880142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8712 -0.3355 -0.0235 6.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8332 -159.7155 -160.4564 13.5693 -0.2973 0.1334

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