GENERAL INFO

Title: 000175809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1124.75885976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9783 -1.3055 -0.4987 5.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0622 -142.2379 -124.3103 10.3847 -9.0974 1.8853

JOB |

Energies

Energy Value Units
SCF Done: -1124.75885929 Eh
Zero-point correction 0.320427 Eh
Thermal correction to Energy 0.342690 Eh
Thermal correction to Enthalpy 0.343634 Eh
Thermal correction to Gibbs Free Energy 0.268343 Eh
Sum of electronic and zero-point Energies -1124.438432 Eh
Sum of electronic and thermal Energies -1124.416169 Eh
Sum of electronic and thermal Enthalpies -1124.415225 Eh
Sum of electronic and thermal Free Energies -1124.490517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0686 -0.8153 -0.6185 5.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5839 -140.2810 -124.1803 12.1630 -7.6904 -0.3885

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