GENERAL INFO

Title: 000249183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.705188117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 -3.5096 -1.7742 4.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6890 -82.8095 -78.3014 4.4628 1.7775 -1.8046

JOB |

Energies

Energy Value Units
SCF Done: -611.705222630 Eh
Zero-point correction 0.245806 Eh
Thermal correction to Energy 0.259515 Eh
Thermal correction to Enthalpy 0.260459 Eh
Thermal correction to Gibbs Free Energy 0.204090 Eh
Sum of electronic and zero-point Energies -611.459417 Eh
Sum of electronic and thermal Energies -611.445708 Eh
Sum of electronic and thermal Enthalpies -611.444764 Eh
Sum of electronic and thermal Free Energies -611.501133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0568 -3.8547 -0.5352 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5618 -83.9722 -77.6212 5.1604 -0.5871 -0.0547

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