GENERAL INFO

Title: 000057571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -761.876864618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1719 3.5569 -3.1006 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0743 -99.3851 -92.1850 10.6762 -0.1083 -2.0732

JOB |

Energies

Energy Value Units
SCF Done: -761.876844970 Eh
Zero-point correction 0.249945 Eh
Thermal correction to Energy 0.267033 Eh
Thermal correction to Enthalpy 0.267978 Eh
Thermal correction to Gibbs Free Energy 0.200662 Eh
Sum of electronic and zero-point Energies -761.626900 Eh
Sum of electronic and thermal Energies -761.609811 Eh
Sum of electronic and thermal Enthalpies -761.608867 Eh
Sum of electronic and thermal Free Energies -761.676183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 -2.7148 -3.8600 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2531 -99.7662 -91.5097 10.4976 2.1563 0.0502

Report data Creative Commons License
This HTML file Creative Commons License