GENERAL INFO

Title: 000282181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191461
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: -536.562260933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4269 -2.9795 -0.0049 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0010 -70.5529 -74.3267 -9.1536 2.6241 0.7357

JOB |

Energies

Energy Value Units
SCF Done: -536.562289892 Eh
Zero-point correction 0.243746 Eh
Thermal correction to Energy 0.255284 Eh
Thermal correction to Enthalpy 0.256228 Eh
Thermal correction to Gibbs Free Energy 0.207081 Eh
Sum of electronic and zero-point Energies -536.318544 Eh
Sum of electronic and thermal Energies -536.307006 Eh
Sum of electronic and thermal Enthalpies -536.306062 Eh
Sum of electronic and thermal Free Energies -536.355209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2710 -3.1458 0.1636 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3132 -71.7621 -74.1883 9.7588 2.1671 -0.6764

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