GENERAL INFO

Title: 000193088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116230
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: -1124.80654190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8053 -0.8783 0.4347 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2113 -130.3008 -123.7655 9.0016 -17.7904 -9.7035

JOB |

Energies

Energy Value Units
SCF Done: -1124.80668901 Eh
Zero-point correction 0.323124 Eh
Thermal correction to Energy 0.344124 Eh
Thermal correction to Enthalpy 0.345068 Eh
Thermal correction to Gibbs Free Energy 0.272787 Eh
Sum of electronic and zero-point Energies -1124.483565 Eh
Sum of electronic and thermal Energies -1124.462565 Eh
Sum of electronic and thermal Enthalpies -1124.461621 Eh
Sum of electronic and thermal Free Energies -1124.533902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8447 0.6711 -0.5350 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4244 -118.7635 -136.3248 20.5306 -1.5268 -3.8130

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