GENERAL INFO

Title: 000229298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.574911669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4208 1.3218 -0.5555 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0160 -82.1529 -77.5469 -8.7665 3.9735 3.6219

JOB |

Energies

Energy Value Units
SCF Done: -610.574911590 Eh
Zero-point correction 0.226950 Eh
Thermal correction to Energy 0.238602 Eh
Thermal correction to Enthalpy 0.239546 Eh
Thermal correction to Gibbs Free Energy 0.189614 Eh
Sum of electronic and zero-point Energies -610.347962 Eh
Sum of electronic and thermal Energies -610.336310 Eh
Sum of electronic and thermal Enthalpies -610.335366 Eh
Sum of electronic and thermal Free Energies -610.385297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4287 -1.2945 0.5712 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4237 -82.3888 -77.4288 8.7600 -3.7429 3.5546

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