GENERAL INFO

Title: 000231387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140127
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: -536.554156226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1594 -1.2783 -2.0608 3.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4220 -75.1107 -75.5937 -8.1071 -2.2405 -6.2721

JOB |

Energies

Energy Value Units
SCF Done: -536.554159003 Eh
Zero-point correction 0.238124 Eh
Thermal correction to Energy 0.252611 Eh
Thermal correction to Enthalpy 0.253555 Eh
Thermal correction to Gibbs Free Energy 0.195770 Eh
Sum of electronic and zero-point Energies -536.316035 Eh
Sum of electronic and thermal Energies -536.301548 Eh
Sum of electronic and thermal Enthalpies -536.300604 Eh
Sum of electronic and thermal Free Energies -536.358389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0848 -1.5243 2.0054 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5538 -76.2092 -75.2390 7.6325 -1.7013 6.2057

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