GENERAL INFO

Title: 000069496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 2
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: -611.651119107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0421 0.8329 1.2734 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6005 -71.6151 -75.6678 0.5804 0.2860 -0.5982

JOB |

Energies

Energy Value Units
SCF Done: -611.651071129 Eh
Zero-point correction 0.241473 Eh
Thermal correction to Energy 0.255530 Eh
Thermal correction to Enthalpy 0.256474 Eh
Thermal correction to Gibbs Free Energy 0.202397 Eh
Sum of electronic and zero-point Energies -611.409598 Eh
Sum of electronic and thermal Energies -611.395542 Eh
Sum of electronic and thermal Enthalpies -611.394597 Eh
Sum of electronic and thermal Free Energies -611.448674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 0.4900 1.2375 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1345 -75.0269 -75.4642 -10.5645 0.1716 -0.6148

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