GENERAL INFO

Title: 000203270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1067.88178261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4791 1.0972 0.5862 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8970 -123.7322 -142.9336 11.3739 6.6841 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -1067.88176976 Eh
Zero-point correction 0.337464 Eh
Thermal correction to Energy 0.358151 Eh
Thermal correction to Enthalpy 0.359095 Eh
Thermal correction to Gibbs Free Energy 0.286287 Eh
Sum of electronic and zero-point Energies -1067.544306 Eh
Sum of electronic and thermal Energies -1067.523619 Eh
Sum of electronic and thermal Enthalpies -1067.522674 Eh
Sum of electronic and thermal Free Energies -1067.595482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5383 -0.8373 -0.5608 4.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1878 -142.0342 -126.0615 8.6739 10.9951 1.6999

Report data Creative Commons License
This HTML file Creative Commons License