GENERAL INFO

Title: 000057575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 6
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: -1352.84340175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 -3.1449 -4.2778 5.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1861 -175.3197 -155.1187 1.4920 7.7881 13.1183

JOB |

Energies

Energy Value Units
SCF Done: -1352.84339129 Eh
Zero-point correction 0.420401 Eh
Thermal correction to Energy 0.449580 Eh
Thermal correction to Enthalpy 0.450524 Eh
Thermal correction to Gibbs Free Energy 0.359303 Eh
Sum of electronic and zero-point Energies -1352.422990 Eh
Sum of electronic and thermal Energies -1352.393812 Eh
Sum of electronic and thermal Enthalpies -1352.392868 Eh
Sum of electronic and thermal Free Energies -1352.484088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 3.0336 -4.3551 5.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1320 -176.2856 -155.3431 2.4110 -7.5638 -12.2709

Report data Creative Commons License
This HTML file Creative Commons License