GENERAL INFO

Title: 000147368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1387.49992975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6722 2.2764 -0.1231 2.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0727 -215.5164 -161.9771 -63.5170 0.3704 -3.8613

JOB |

Energies

Energy Value Units
SCF Done: -1387.49989244 Eh
Zero-point correction 0.372259 Eh
Thermal correction to Energy 0.400795 Eh
Thermal correction to Enthalpy 0.401739 Eh
Thermal correction to Gibbs Free Energy 0.305493 Eh
Sum of electronic and zero-point Energies -1387.127634 Eh
Sum of electronic and thermal Energies -1387.099098 Eh
Sum of electronic and thermal Enthalpies -1387.098154 Eh
Sum of electronic and thermal Free Energies -1387.194399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7323 2.2574 0.1265 2.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5397 -218.3054 -161.9907 62.6350 0.7391 0.4482

Report data Creative Commons License
This HTML file Creative Commons License