GENERAL INFO

Title: 000187573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111517
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: -1273.51640398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1050 7.2655 -1.4996 9.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3265 -146.8320 -158.6323 14.7172 -13.4549 3.3362

JOB |

Energies

Energy Value Units
SCF Done: -1273.51624102 Eh
Zero-point correction 0.358324 Eh
Thermal correction to Energy 0.384216 Eh
Thermal correction to Enthalpy 0.385161 Eh
Thermal correction to Gibbs Free Energy 0.302252 Eh
Sum of electronic and zero-point Energies -1273.157917 Eh
Sum of electronic and thermal Energies -1273.132025 Eh
Sum of electronic and thermal Enthalpies -1273.131080 Eh
Sum of electronic and thermal Free Energies -1273.213989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9228 -6.9466 -4.1779 9.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6013 -142.7584 -160.0836 7.1789 17.2548 5.2111

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