GENERAL INFO

Title: 000129852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 3 O 1
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: -554.990692616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1911 -1.6225 3.7195 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3991 -72.6912 -76.9594 -8.6641 5.3887 -1.1719

JOB |

Energies

Energy Value Units
SCF Done: -554.990695391 Eh
Zero-point correction 0.273367 Eh
Thermal correction to Energy 0.289149 Eh
Thermal correction to Enthalpy 0.290094 Eh
Thermal correction to Gibbs Free Energy 0.226726 Eh
Sum of electronic and zero-point Energies -554.717328 Eh
Sum of electronic and thermal Energies -554.701546 Eh
Sum of electronic and thermal Enthalpies -554.700602 Eh
Sum of electronic and thermal Free Energies -554.763969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1353 2.0888 3.5295 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4703 -72.8003 -77.6293 -9.5744 -4.8209 0.3705

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