GENERAL INFO

Title: 000188086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118074
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: -573.594176532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2140 0.1359 -0.1934 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5331 -91.6679 -68.7411 4.3467 2.2850 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -573.594123418 Eh
Zero-point correction 0.235004 Eh
Thermal correction to Energy 0.249054 Eh
Thermal correction to Enthalpy 0.249998 Eh
Thermal correction to Gibbs Free Energy 0.192607 Eh
Sum of electronic and zero-point Energies -573.359119 Eh
Sum of electronic and thermal Energies -573.345070 Eh
Sum of electronic and thermal Enthalpies -573.344126 Eh
Sum of electronic and thermal Free Energies -573.401517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1738 -0.2931 -0.4769 3.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1094 -88.1404 -71.3942 5.7898 -1.8208 7.2457

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