GENERAL INFO

Title: 000112201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 3 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: -630.123042726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6216 0.8467 0.0016 1.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3103 -74.4257 -80.8430 3.9413 -0.5407 -10.7039

JOB |

Energies

Energy Value Units
SCF Done: -630.123066241 Eh
Zero-point correction 0.276793 Eh
Thermal correction to Energy 0.294092 Eh
Thermal correction to Enthalpy 0.295036 Eh
Thermal correction to Gibbs Free Energy 0.229375 Eh
Sum of electronic and zero-point Energies -629.846273 Eh
Sum of electronic and thermal Energies -629.828974 Eh
Sum of electronic and thermal Enthalpies -629.828030 Eh
Sum of electronic and thermal Free Energies -629.893692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6168 -0.8525 -0.0708 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1718 -73.1589 -82.1890 -3.9298 0.3266 -10.2484

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