GENERAL INFO

Title: 000019970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 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: -1406.98964971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7139 -3.3763 -1.2662 4.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1344 -175.9848 -170.9545 -2.7086 15.8778 -19.4642

JOB |

Energies

Energy Value Units
SCF Done: -1406.98960357 Eh
Zero-point correction 0.416970 Eh
Thermal correction to Energy 0.446432 Eh
Thermal correction to Enthalpy 0.447376 Eh
Thermal correction to Gibbs Free Energy 0.355181 Eh
Sum of electronic and zero-point Energies -1406.572634 Eh
Sum of electronic and thermal Energies -1406.543172 Eh
Sum of electronic and thermal Enthalpies -1406.542228 Eh
Sum of electronic and thermal Free Energies -1406.634422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5724 3.7010 0.2357 4.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6236 -185.3418 -160.5098 0.1133 -15.3287 -15.4057

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