GENERAL INFO

Title: 000187556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1235.41932739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4805 -3.3126 -4.2637 5.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3988 -131.3689 -159.7355 -5.4240 8.8636 -9.3930

JOB |

Energies

Energy Value Units
SCF Done: -1235.41928964 Eh
Zero-point correction 0.352319 Eh
Thermal correction to Energy 0.378778 Eh
Thermal correction to Enthalpy 0.379722 Eh
Thermal correction to Gibbs Free Energy 0.293427 Eh
Sum of electronic and zero-point Energies -1235.066971 Eh
Sum of electronic and thermal Energies -1235.040512 Eh
Sum of electronic and thermal Enthalpies -1235.039567 Eh
Sum of electronic and thermal Free Energies -1235.125862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6427 4.2090 -2.5775 5.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2924 -137.5911 -155.5924 -8.1460 2.5068 15.6971

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