GENERAL INFO

Title: 000238550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.168149051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 -0.8366 3.0637 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2816 -60.4922 -76.9833 -2.6673 12.4340 -3.9178

JOB |

Energies

Energy Value Units
SCF Done: -534.168141162 Eh
Zero-point correction 0.194926 Eh
Thermal correction to Energy 0.207416 Eh
Thermal correction to Enthalpy 0.208360 Eh
Thermal correction to Gibbs Free Energy 0.154794 Eh
Sum of electronic and zero-point Energies -533.973215 Eh
Sum of electronic and thermal Energies -533.960725 Eh
Sum of electronic and thermal Enthalpies -533.959781 Eh
Sum of electronic and thermal Free Energies -534.013347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2294 -0.7778 -3.0799 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1691 -60.6196 -77.0237 2.3097 12.2827 4.2750

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