GENERAL INFO

Title: 000084254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55005
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: -800.083949481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 1.1404 -0.0210 1.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1307 -94.3447 -96.9688 -0.1820 16.1761 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -800.083933764 Eh
Zero-point correction 0.256573 Eh
Thermal correction to Energy 0.274792 Eh
Thermal correction to Enthalpy 0.275736 Eh
Thermal correction to Gibbs Free Energy 0.206408 Eh
Sum of electronic and zero-point Energies -799.827361 Eh
Sum of electronic and thermal Energies -799.809142 Eh
Sum of electronic and thermal Enthalpies -799.808197 Eh
Sum of electronic and thermal Free Energies -799.877526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 -1.1406 0.0037 1.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3942 -94.2693 -97.7070 0.5379 -13.9514 0.0097

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