GENERAL INFO

Title: 000002252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -800.044936469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7185 0.7565 2.1381 7.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2280 -97.1215 -95.3429 -6.9609 -10.1173 -5.6240

JOB |

Energies

Energy Value Units
SCF Done: -800.044950960 Eh
Zero-point correction 0.257316 Eh
Thermal correction to Energy 0.274456 Eh
Thermal correction to Enthalpy 0.275401 Eh
Thermal correction to Gibbs Free Energy 0.212196 Eh
Sum of electronic and zero-point Energies -799.787635 Eh
Sum of electronic and thermal Energies -799.770494 Eh
Sum of electronic and thermal Enthalpies -799.769550 Eh
Sum of electronic and thermal Free Energies -799.832755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4415 2.6036 1.4154 7.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4808 -104.2530 -91.5513 -11.2364 -6.6414 -3.9757

Report data Creative Commons License
This HTML file Creative Commons License