GENERAL INFO

Title: 000249029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150120
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: -536.558289859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3748 -1.1354 0.3834 1.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9644 -75.6214 -72.1534 0.5731 4.0157 -0.8967

JOB |

Energies

Energy Value Units
SCF Done: -536.558265479 Eh
Zero-point correction 0.242916 Eh
Thermal correction to Energy 0.255053 Eh
Thermal correction to Enthalpy 0.255997 Eh
Thermal correction to Gibbs Free Energy 0.204573 Eh
Sum of electronic and zero-point Energies -536.315349 Eh
Sum of electronic and thermal Energies -536.303213 Eh
Sum of electronic and thermal Enthalpies -536.302269 Eh
Sum of electronic and thermal Free Energies -536.353692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3900 -1.1161 0.4233 1.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7497 -75.7634 -72.3630 0.7957 3.6308 -0.6786

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