GENERAL INFO

Title: 000004486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 5 O 5
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: -1388.27270175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 7.8278 -5.7822 9.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7504 -189.6285 -172.9243 -20.8176 -2.6137 14.1238

JOB |

Energies

Energy Value Units
SCF Done: -1388.27269088 Eh
Zero-point correction 0.451864 Eh
Thermal correction to Energy 0.482384 Eh
Thermal correction to Enthalpy 0.483328 Eh
Thermal correction to Gibbs Free Energy 0.383179 Eh
Sum of electronic and zero-point Energies -1387.820827 Eh
Sum of electronic and thermal Energies -1387.790307 Eh
Sum of electronic and thermal Enthalpies -1387.789363 Eh
Sum of electronic and thermal Free Energies -1387.889512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6478 8.2353 -5.1791 9.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6409 -193.9902 -170.6474 -21.9020 -6.0127 12.1654

Report data Creative Commons License
This HTML file Creative Commons License