GENERAL INFO

Title: 000159867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96404
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: -1312.54386166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 7.9106 -0.5287 7.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3467 -155.4238 -159.3967 15.0881 -5.8945 -2.6675

JOB |

Energies

Energy Value Units
SCF Done: -1312.54380001 Eh
Zero-point correction 0.375989 Eh
Thermal correction to Energy 0.401338 Eh
Thermal correction to Enthalpy 0.402282 Eh
Thermal correction to Gibbs Free Energy 0.320472 Eh
Sum of electronic and zero-point Energies -1312.167811 Eh
Sum of electronic and thermal Energies -1312.142462 Eh
Sum of electronic and thermal Enthalpies -1312.141518 Eh
Sum of electronic and thermal Free Energies -1312.223328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 7.9200 0.3827 7.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1700 -160.7956 -160.0300 18.6474 -4.3811 -2.1624

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