GENERAL INFO

Title: 000089862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1028.66079289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0571 0.3768 1.9974 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1808 -121.1382 -120.9722 -6.3720 8.7574 4.3196

JOB |

Energies

Energy Value Units
SCF Done: -1028.66079228 Eh
Zero-point correction 0.307876 Eh
Thermal correction to Energy 0.329767 Eh
Thermal correction to Enthalpy 0.330711 Eh
Thermal correction to Gibbs Free Energy 0.254133 Eh
Sum of electronic and zero-point Energies -1028.352916 Eh
Sum of electronic and thermal Energies -1028.331025 Eh
Sum of electronic and thermal Enthalpies -1028.330081 Eh
Sum of electronic and thermal Free Energies -1028.406659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0344 -0.0678 2.0764 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5198 -121.9137 -121.7753 -5.5690 -8.4711 -5.2791

Report data Creative Commons License
This HTML file Creative Commons License