GENERAL INFO

Title: 000187570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -1349.59940648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1245 -4.4671 -0.4983 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2319 -131.7065 -180.9882 -9.4846 -10.0419 6.1702

JOB |

Energies

Energy Value Units
SCF Done: -1349.59933006 Eh
Zero-point correction 0.367721 Eh
Thermal correction to Energy 0.396076 Eh
Thermal correction to Enthalpy 0.397020 Eh
Thermal correction to Gibbs Free Energy 0.307008 Eh
Sum of electronic and zero-point Energies -1349.231609 Eh
Sum of electronic and thermal Energies -1349.203254 Eh
Sum of electronic and thermal Enthalpies -1349.202310 Eh
Sum of electronic and thermal Free Energies -1349.292322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7952 -0.1413 -0.5116 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6798 -141.7544 -180.8757 -2.3450 -11.7094 -2.3953

Report data Creative Commons License
This HTML file Creative Commons License