GENERAL INFO

Title: 000170137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 6
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: -1312.33742980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 2.7689 -0.1394 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0487 -159.3214 -167.9654 4.8232 23.4171 -8.0938

JOB |

Energies

Energy Value Units
SCF Done: -1312.33743906 Eh
Zero-point correction 0.366524 Eh
Thermal correction to Energy 0.394301 Eh
Thermal correction to Enthalpy 0.395245 Eh
Thermal correction to Gibbs Free Energy 0.304264 Eh
Sum of electronic and zero-point Energies -1311.970915 Eh
Sum of electronic and thermal Energies -1311.943138 Eh
Sum of electronic and thermal Enthalpies -1311.942194 Eh
Sum of electronic and thermal Free Energies -1312.033175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4346 -2.6066 0.8483 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1263 -160.4291 -161.9342 -17.1940 -23.6488 -5.9524

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