GENERAL INFO

Title: 000088671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 1
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: -534.170833666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -0.8095 2.9138 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0664 -65.9520 -74.4784 -4.0198 10.4160 1.0889

JOB |

Energies

Energy Value Units
SCF Done: -534.170847993 Eh
Zero-point correction 0.196318 Eh
Thermal correction to Energy 0.208288 Eh
Thermal correction to Enthalpy 0.209232 Eh
Thermal correction to Gibbs Free Energy 0.156431 Eh
Sum of electronic and zero-point Energies -533.974530 Eh
Sum of electronic and thermal Energies -533.962560 Eh
Sum of electronic and thermal Enthalpies -533.961616 Eh
Sum of electronic and thermal Free Energies -534.014417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 0.5800 -2.9318 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8254 -65.6301 -75.8673 3.0785 -9.7398 0.1259

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