GENERAL INFO

Title: 000187568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111493
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: -1273.49502926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7524 0.7062 -1.1560 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7227 -146.1624 -163.5844 12.3718 -12.1893 -1.5227

JOB |

Energies

Energy Value Units
SCF Done: -1273.49508618 Eh
Zero-point correction 0.357395 Eh
Thermal correction to Energy 0.382681 Eh
Thermal correction to Enthalpy 0.383625 Eh
Thermal correction to Gibbs Free Energy 0.304207 Eh
Sum of electronic and zero-point Energies -1273.137691 Eh
Sum of electronic and thermal Energies -1273.112405 Eh
Sum of electronic and thermal Enthalpies -1273.111461 Eh
Sum of electronic and thermal Free Energies -1273.190880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 -1.7219 -0.3131 3.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7430 -135.6666 -164.8401 21.7109 -1.9810 -6.3445

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