GENERAL INFO

Title: 000170240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1143.03803408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 1.5394 2.4122 3.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4815 -131.5139 -125.4113 -18.1063 -9.3620 -1.2003

JOB |

Energies

Energy Value Units
SCF Done: -1143.03802897 Eh
Zero-point correction 0.337337 Eh
Thermal correction to Energy 0.361812 Eh
Thermal correction to Enthalpy 0.362756 Eh
Thermal correction to Gibbs Free Energy 0.280196 Eh
Sum of electronic and zero-point Energies -1142.700692 Eh
Sum of electronic and thermal Energies -1142.676217 Eh
Sum of electronic and thermal Enthalpies -1142.675273 Eh
Sum of electronic and thermal Free Energies -1142.757833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1396 -0.7295 2.1474 3.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1131 -116.7644 -124.5020 -3.1701 4.8993 -3.9906

Report data Creative Commons License
This HTML file Creative Commons License