GENERAL INFO

Title: 000024078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17865
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: -573.522084570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1630 -2.7274 -2.8822 5.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5343 -79.3138 -69.6222 -2.1154 -0.6505 0.3721

JOB |

Energies

Energy Value Units
SCF Done: -573.522068388 Eh
Zero-point correction 0.237119 Eh
Thermal correction to Energy 0.250404 Eh
Thermal correction to Enthalpy 0.251348 Eh
Thermal correction to Gibbs Free Energy 0.196785 Eh
Sum of electronic and zero-point Energies -573.284949 Eh
Sum of electronic and thermal Energies -573.271664 Eh
Sum of electronic and thermal Enthalpies -573.270720 Eh
Sum of electronic and thermal Free Energies -573.325283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9123 3.6238 2.0339 5.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9926 -70.0094 -78.4540 -1.6044 -2.9369 -1.8191

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