GENERAL INFO

Title: 000124305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 8
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: -1309.37959139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1006 1.8177 -1.3801 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4486 -173.7187 -146.0763 11.0816 -1.0867 2.4133

JOB |

Energies

Energy Value Units
SCF Done: -1309.37960500 Eh
Zero-point correction 0.337338 Eh
Thermal correction to Energy 0.362338 Eh
Thermal correction to Enthalpy 0.363282 Eh
Thermal correction to Gibbs Free Energy 0.277520 Eh
Sum of electronic and zero-point Energies -1309.042267 Eh
Sum of electronic and thermal Energies -1309.017267 Eh
Sum of electronic and thermal Enthalpies -1309.016323 Eh
Sum of electronic and thermal Free Energies -1309.102085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1307 -1.4694 -1.6925 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4554 -172.9617 -146.9352 9.3792 3.2714 -5.9953

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