GENERAL INFO

Title: 000194196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115578
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: -630.125158160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2294 -0.5000 0.1241 1.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8735 -80.0010 -78.5274 -0.3064 -9.8143 4.7109

JOB |

Energies

Energy Value Units
SCF Done: -630.125110857 Eh
Zero-point correction 0.277369 Eh
Thermal correction to Energy 0.293312 Eh
Thermal correction to Enthalpy 0.294257 Eh
Thermal correction to Gibbs Free Energy 0.231948 Eh
Sum of electronic and zero-point Energies -629.847742 Eh
Sum of electronic and thermal Energies -629.831799 Eh
Sum of electronic and thermal Enthalpies -629.830854 Eh
Sum of electronic and thermal Free Energies -629.893162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 -0.4761 -0.1969 1.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3037 -78.1785 -80.7166 2.3156 -9.7631 -4.5176

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