GENERAL INFO

Title: 000158026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 5
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: -1089.85839950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 1.7960 1.5442 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1865 -141.7401 -131.8453 1.6734 2.7563 0.2149

JOB |

Energies

Energy Value Units
SCF Done: -1089.85840453 Eh
Zero-point correction 0.352042 Eh
Thermal correction to Energy 0.375902 Eh
Thermal correction to Enthalpy 0.376847 Eh
Thermal correction to Gibbs Free Energy 0.296427 Eh
Sum of electronic and zero-point Energies -1089.506363 Eh
Sum of electronic and thermal Energies -1089.482502 Eh
Sum of electronic and thermal Enthalpies -1089.481558 Eh
Sum of electronic and thermal Free Energies -1089.561977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 1.8130 1.5239 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1620 -141.8252 -132.1885 2.2560 2.1499 0.1057

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