GENERAL INFO

Title: 000231347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140159
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: -611.726515427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 -5.7314 2.7222 6.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3400 -93.3263 -80.5078 -2.0708 -3.4006 4.3086

JOB |

Energies

Energy Value Units
SCF Done: -611.726476394 Eh
Zero-point correction 0.242706 Eh
Thermal correction to Energy 0.258283 Eh
Thermal correction to Enthalpy 0.259227 Eh
Thermal correction to Gibbs Free Energy 0.197654 Eh
Sum of electronic and zero-point Energies -611.483771 Eh
Sum of electronic and thermal Energies -611.468193 Eh
Sum of electronic and thermal Enthalpies -611.467249 Eh
Sum of electronic and thermal Free Energies -611.528822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 6.1522 -1.7436 6.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0562 -92.0695 -81.2355 -0.9493 0.7635 3.7520

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