GENERAL INFO

Title: 000184959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 10
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: -1544.03660525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9810 -0.5418 -3.3361 6.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4792 -158.2663 -179.7591 23.5950 -2.2446 18.1335

JOB |

Energies

Energy Value Units
SCF Done: -1544.03654562 Eh
Zero-point correction 0.430974 Eh
Thermal correction to Energy 0.460122 Eh
Thermal correction to Enthalpy 0.461066 Eh
Thermal correction to Gibbs Free Energy 0.369183 Eh
Sum of electronic and zero-point Energies -1543.605571 Eh
Sum of electronic and thermal Energies -1543.576424 Eh
Sum of electronic and thermal Enthalpies -1543.575480 Eh
Sum of electronic and thermal Free Energies -1543.667362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3345 -0.6949 -2.7024 6.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5725 -149.7288 -186.9209 18.6233 -8.4502 14.5096

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