GENERAL INFO

Title: 000249974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O
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: -536.532505394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -2.6132 -2.3729 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2818 -76.3555 -73.5973 -4.8246 -1.4827 -2.3020

JOB |

Energies

Energy Value Units
SCF Done: -536.532457481 Eh
Zero-point correction 0.243019 Eh
Thermal correction to Energy 0.254823 Eh
Thermal correction to Enthalpy 0.255768 Eh
Thermal correction to Gibbs Free Energy 0.204876 Eh
Sum of electronic and zero-point Energies -536.289438 Eh
Sum of electronic and thermal Energies -536.277634 Eh
Sum of electronic and thermal Enthalpies -536.276690 Eh
Sum of electronic and thermal Free Energies -536.327581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -3.1974 1.4547 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3676 -77.2920 -72.1055 5.2486 -0.5161 0.3015

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