GENERAL INFO

Title: 000299207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192265
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: -611.628274902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.6022 -0.1489 0.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0606 -78.7983 -79.2512 2.1195 -1.1781 1.5687

JOB |

Energies

Energy Value Units
SCF Done: -611.628226927 Eh
Zero-point correction 0.243417 Eh
Thermal correction to Energy 0.258067 Eh
Thermal correction to Enthalpy 0.259011 Eh
Thermal correction to Gibbs Free Energy 0.200575 Eh
Sum of electronic and zero-point Energies -611.384810 Eh
Sum of electronic and thermal Energies -611.370160 Eh
Sum of electronic and thermal Enthalpies -611.369216 Eh
Sum of electronic and thermal Free Energies -611.427652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.4734 0.4682 0.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8898 -77.8308 -80.3255 0.6818 -1.7486 -1.4408

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