GENERAL INFO

Title: 000089230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -819.943860554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7974 -2.2606 -1.6901 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3003 -85.4829 -96.2728 9.1683 4.3564 -5.4345

JOB |

Energies

Energy Value Units
SCF Done: -819.943871588 Eh
Zero-point correction 0.246650 Eh
Thermal correction to Energy 0.262929 Eh
Thermal correction to Enthalpy 0.263873 Eh
Thermal correction to Gibbs Free Energy 0.201159 Eh
Sum of electronic and zero-point Energies -819.697221 Eh
Sum of electronic and thermal Energies -819.680942 Eh
Sum of electronic and thermal Enthalpies -819.679998 Eh
Sum of electronic and thermal Free Energies -819.742713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 2.0928 1.7863 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1622 -86.8265 -95.9840 -9.9754 -3.4968 -5.4435

Report data Creative Commons License
This HTML file Creative Commons License