GENERAL INFO

Title: 000186401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 7
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: -1273.49344966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6841 -1.5872 -3.4066 6.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9378 -173.6665 -145.0896 -7.7324 10.1045 11.1909

JOB |

Energies

Energy Value Units
SCF Done: -1273.49356639 Eh
Zero-point correction 0.357056 Eh
Thermal correction to Energy 0.383439 Eh
Thermal correction to Enthalpy 0.384384 Eh
Thermal correction to Gibbs Free Energy 0.300740 Eh
Sum of electronic and zero-point Energies -1273.136510 Eh
Sum of electronic and thermal Energies -1273.110127 Eh
Sum of electronic and thermal Enthalpies -1273.109183 Eh
Sum of electronic and thermal Free Energies -1273.192826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4610 4.0127 -0.2585 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1714 -142.0001 -176.5156 6.8754 -10.7790 -7.0168

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