GENERAL INFO

Title: 000115432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1199.75924913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4737 -2.6963 -1.5041 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2161 -129.5665 -145.0306 9.8432 -10.6830 -4.9963

JOB |

Energies

Energy Value Units
SCF Done: -1199.75926374 Eh
Zero-point correction 0.312653 Eh
Thermal correction to Energy 0.334574 Eh
Thermal correction to Enthalpy 0.335519 Eh
Thermal correction to Gibbs Free Energy 0.261669 Eh
Sum of electronic and zero-point Energies -1199.446611 Eh
Sum of electronic and thermal Energies -1199.424689 Eh
Sum of electronic and thermal Enthalpies -1199.423745 Eh
Sum of electronic and thermal Free Energies -1199.497595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 -2.7589 1.4342 3.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1735 -128.9030 -144.4836 -9.1087 -11.5333 6.0575

Report data Creative Commons License
This HTML file Creative Commons License