GENERAL INFO

Title: 000015555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -1202.08965965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2606 0.2414 -5.4187 6.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8456 -135.1806 -147.3781 -2.7114 -2.4280 2.5191

JOB |

Energies

Energy Value Units
SCF Done: -1202.08964657 Eh
Zero-point correction 0.354643 Eh
Thermal correction to Energy 0.379938 Eh
Thermal correction to Enthalpy 0.380882 Eh
Thermal correction to Gibbs Free Energy 0.295795 Eh
Sum of electronic and zero-point Energies -1201.735004 Eh
Sum of electronic and thermal Energies -1201.709709 Eh
Sum of electronic and thermal Enthalpies -1201.708764 Eh
Sum of electronic and thermal Free Energies -1201.793851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3185 2.9321 4.5214 6.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4856 -139.9567 -143.3966 0.6345 -2.7136 -6.4778

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