GENERAL INFO

Title: 000107859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -610.486765215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2572 1.5198 -0.1016 4.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1375 -71.5459 -81.5771 8.8772 -0.0172 -2.2989

JOB |

Energies

Energy Value Units
SCF Done: -610.486697363 Eh
Zero-point correction 0.226123 Eh
Thermal correction to Energy 0.237279 Eh
Thermal correction to Enthalpy 0.238223 Eh
Thermal correction to Gibbs Free Energy 0.188749 Eh
Sum of electronic and zero-point Energies -610.260574 Eh
Sum of electronic and thermal Energies -610.249419 Eh
Sum of electronic and thermal Enthalpies -610.248474 Eh
Sum of electronic and thermal Free Energies -610.297948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1943 1.5991 -0.5413 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3429 -73.1938 -80.7298 9.6166 -2.2428 -3.3117

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