GENERAL INFO

Title: 000047869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -936.474670864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 0.9113 -5.0804 5.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4432 -124.2723 -110.0804 11.0459 -11.6212 -1.6783

JOB |

Energies

Energy Value Units
SCF Done: -936.474657432 Eh
Zero-point correction 0.311443 Eh
Thermal correction to Energy 0.329330 Eh
Thermal correction to Enthalpy 0.330275 Eh
Thermal correction to Gibbs Free Energy 0.264403 Eh
Sum of electronic and zero-point Energies -936.163215 Eh
Sum of electronic and thermal Energies -936.145327 Eh
Sum of electronic and thermal Enthalpies -936.144383 Eh
Sum of electronic and thermal Free Energies -936.210255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4890 -0.9847 5.0851 5.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5949 -124.4756 -111.3756 -11.2905 12.0690 -1.1864

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