GENERAL INFO

Title: 000162390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -631.261294236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -1.6656 1.7809 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6451 -77.6884 -74.7871 -2.3134 -1.5433 3.5407

JOB |

Energies

Energy Value Units
SCF Done: -631.261268892 Eh
Zero-point correction 0.299080 Eh
Thermal correction to Energy 0.316659 Eh
Thermal correction to Enthalpy 0.317603 Eh
Thermal correction to Gibbs Free Energy 0.251366 Eh
Sum of electronic and zero-point Energies -630.962189 Eh
Sum of electronic and thermal Energies -630.944610 Eh
Sum of electronic and thermal Enthalpies -630.943666 Eh
Sum of electronic and thermal Free Energies -631.009903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3113 -1.7337 -1.7888 2.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5647 -77.9448 -74.5146 2.9209 -1.0458 -3.4669

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