GENERAL INFO

Title: 000207112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2
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: -573.637710611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 1.0303 0.3265 1.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6095 -73.0204 -75.2687 1.8761 3.2049 -2.7136

JOB |

Energies

Energy Value Units
SCF Done: -573.637641505 Eh
Zero-point correction 0.240356 Eh
Thermal correction to Energy 0.253280 Eh
Thermal correction to Enthalpy 0.254224 Eh
Thermal correction to Gibbs Free Energy 0.199277 Eh
Sum of electronic and zero-point Energies -573.397286 Eh
Sum of electronic and thermal Energies -573.384362 Eh
Sum of electronic and thermal Enthalpies -573.383418 Eh
Sum of electronic and thermal Free Energies -573.438364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 -0.9086 0.5622 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6467 -71.8860 -76.4512 0.6588 -3.4608 2.0168

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