GENERAL INFO

Title: 000164482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 4
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: -1085.99242464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5554 3.0315 2.3761 4.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7514 -132.5627 -135.5001 -1.1264 12.6225 3.3954

JOB |

Energies

Energy Value Units
SCF Done: -1085.99231971 Eh
Zero-point correction 0.350975 Eh
Thermal correction to Energy 0.374215 Eh
Thermal correction to Enthalpy 0.375160 Eh
Thermal correction to Gibbs Free Energy 0.298463 Eh
Sum of electronic and zero-point Energies -1085.641344 Eh
Sum of electronic and thermal Energies -1085.618104 Eh
Sum of electronic and thermal Enthalpies -1085.617160 Eh
Sum of electronic and thermal Free Energies -1085.693857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3646 3.7462 1.3182 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1200 -129.9478 -138.1055 4.0022 13.1645 0.7231

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