GENERAL INFO

Title: 000017542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11650
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: -554.955217838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 0.1110 -2.8911 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3032 -72.4411 -78.7878 0.3161 0.7081 3.0739

JOB |

Energies

Energy Value Units
SCF Done: -554.955156101 Eh
Zero-point correction 0.271636 Eh
Thermal correction to Energy 0.286753 Eh
Thermal correction to Enthalpy 0.287697 Eh
Thermal correction to Gibbs Free Energy 0.227867 Eh
Sum of electronic and zero-point Energies -554.683520 Eh
Sum of electronic and thermal Energies -554.668403 Eh
Sum of electronic and thermal Enthalpies -554.667459 Eh
Sum of electronic and thermal Free Energies -554.727289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 0.2958 -2.8983 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3819 -72.6108 -79.1651 0.3132 0.3520 3.2615

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