GENERAL INFO

Title: 000021112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1234.00165931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4205 5.3189 -0.7621 7.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7853 -140.7064 -140.0634 5.3259 -5.4596 -4.1850

JOB |

Energies

Energy Value Units
SCF Done: -1234.00161093 Eh
Zero-point correction 0.327771 Eh
Thermal correction to Energy 0.353523 Eh
Thermal correction to Enthalpy 0.354467 Eh
Thermal correction to Gibbs Free Energy 0.267532 Eh
Sum of electronic and zero-point Energies -1233.673840 Eh
Sum of electronic and thermal Energies -1233.648088 Eh
Sum of electronic and thermal Enthalpies -1233.647144 Eh
Sum of electronic and thermal Free Energies -1233.734079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6369 5.1210 0.4905 7.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5713 -137.4273 -142.1484 5.2237 -2.8013 -5.0047

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