GENERAL INFO

Title: 000234756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137957
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: -611.774593398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 2.2198 -2.2324 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2216 -90.6168 -78.9747 4.2848 0.6198 -9.4172

JOB |

Energies

Energy Value Units
SCF Done: -611.774598850 Eh
Zero-point correction 0.244858 Eh
Thermal correction to Energy 0.259391 Eh
Thermal correction to Enthalpy 0.260335 Eh
Thermal correction to Gibbs Free Energy 0.202937 Eh
Sum of electronic and zero-point Energies -611.529741 Eh
Sum of electronic and thermal Energies -611.515208 Eh
Sum of electronic and thermal Enthalpies -611.514264 Eh
Sum of electronic and thermal Free Energies -611.571662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 -2.2758 -2.1884 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2843 -90.1452 -79.5774 4.4066 -0.5949 9.5815

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