GENERAL INFO

Title: 000176696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 4
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: -839.245239300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5594 5.1629 -0.2750 6.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4668 -105.4106 -95.7138 -6.2602 -7.7159 -4.5987

JOB |

Energies

Energy Value Units
SCF Done: -839.245184091 Eh
Zero-point correction 0.282005 Eh
Thermal correction to Energy 0.302107 Eh
Thermal correction to Enthalpy 0.303051 Eh
Thermal correction to Gibbs Free Energy 0.231724 Eh
Sum of electronic and zero-point Energies -838.963179 Eh
Sum of electronic and thermal Energies -838.943077 Eh
Sum of electronic and thermal Enthalpies -838.942133 Eh
Sum of electronic and thermal Free Energies -839.013460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4104 4.3907 -0.8177 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7686 -104.2715 -95.3821 -8.2346 -7.3412 -2.0548

Report data Creative Commons License
This HTML file Creative Commons License