GENERAL INFO

Title: 000151370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94410
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: -554.969789757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2166 -0.7881 -3.0880 4.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5662 -67.3191 -77.8506 -8.4723 11.0530 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -554.969754958 Eh
Zero-point correction 0.271851 Eh
Thermal correction to Energy 0.287551 Eh
Thermal correction to Enthalpy 0.288495 Eh
Thermal correction to Gibbs Free Energy 0.225468 Eh
Sum of electronic and zero-point Energies -554.697904 Eh
Sum of electronic and thermal Energies -554.682204 Eh
Sum of electronic and thermal Enthalpies -554.681259 Eh
Sum of electronic and thermal Free Energies -554.744287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3130 -0.8658 -2.9625 4.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3169 -67.8512 -77.4286 -8.1122 11.6396 -0.6983

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