GENERAL INFO

Title: 000036127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -631.030248652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 3.4536 -1.5110 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8777 -96.2050 -83.4995 7.3850 -3.2860 3.9873

JOB |

Energies

Energy Value Units
SCF Done: -631.030210311 Eh
Zero-point correction 0.281320 Eh
Thermal correction to Energy 0.297283 Eh
Thermal correction to Enthalpy 0.298227 Eh
Thermal correction to Gibbs Free Energy 0.238600 Eh
Sum of electronic and zero-point Energies -630.748891 Eh
Sum of electronic and thermal Energies -630.732927 Eh
Sum of electronic and thermal Enthalpies -630.731983 Eh
Sum of electronic and thermal Free Energies -630.791610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0478 -1.6247 -1.9378 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0214 -84.7359 -83.8190 4.7571 6.0158 -1.2898

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