GENERAL INFO

Title: 000115379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93851
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: -800.007164547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0452 5.4533 0.1412 7.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6856 -99.5596 -92.2195 -4.3632 -0.7161 4.6043

JOB |

Energies

Energy Value Units
SCF Done: -800.007158139 Eh
Zero-point correction 0.259452 Eh
Thermal correction to Energy 0.275131 Eh
Thermal correction to Enthalpy 0.276075 Eh
Thermal correction to Gibbs Free Energy 0.216216 Eh
Sum of electronic and zero-point Energies -799.747706 Eh
Sum of electronic and thermal Energies -799.732028 Eh
Sum of electronic and thermal Enthalpies -799.731083 Eh
Sum of electronic and thermal Free Energies -799.790942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8043 -5.6653 0.1771 7.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9147 -100.1818 -92.5712 5.1310 0.1355 5.3271

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