GENERAL INFO

Title: 000044947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1198.32507222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3522 -4.8989 0.0847 4.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5496 -123.0180 -150.0080 -1.9343 0.9088 -17.6535

JOB |

Energies

Energy Value Units
SCF Done: -1198.32498874 Eh
Zero-point correction 0.351680 Eh
Thermal correction to Energy 0.377567 Eh
Thermal correction to Enthalpy 0.378511 Eh
Thermal correction to Gibbs Free Energy 0.292186 Eh
Sum of electronic and zero-point Energies -1197.973308 Eh
Sum of electronic and thermal Energies -1197.947422 Eh
Sum of electronic and thermal Enthalpies -1197.946477 Eh
Sum of electronic and thermal Free Energies -1198.032803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 -4.6720 -1.5109 4.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4273 -116.0338 -157.6362 -0.6551 3.2282 -5.3597

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