GENERAL INFO

Title: 000282250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191396
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: -536.570737625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1927 1.8448 0.2142 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4056 -65.8680 -73.8619 5.2051 2.1372 -1.8851

JOB |

Energies

Energy Value Units
SCF Done: -536.570707156 Eh
Zero-point correction 0.245444 Eh
Thermal correction to Energy 0.256368 Eh
Thermal correction to Enthalpy 0.257312 Eh
Thermal correction to Gibbs Free Energy 0.209796 Eh
Sum of electronic and zero-point Energies -536.325263 Eh
Sum of electronic and thermal Energies -536.314339 Eh
Sum of electronic and thermal Enthalpies -536.313395 Eh
Sum of electronic and thermal Free Energies -536.360911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1226 2.0084 0.0285 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5093 -66.4491 -73.5833 -6.1952 1.2618 1.9070

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