GENERAL INFO

Title: 000093206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59449
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: -534.166977494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5518 -2.5812 -0.4220 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1278 -64.5021 -69.9486 -6.2178 -1.2964 1.5344

JOB |

Energies

Energy Value Units
SCF Done: -534.166911851 Eh
Zero-point correction 0.195159 Eh
Thermal correction to Energy 0.207346 Eh
Thermal correction to Enthalpy 0.208290 Eh
Thermal correction to Gibbs Free Energy 0.156023 Eh
Sum of electronic and zero-point Energies -533.971753 Eh
Sum of electronic and thermal Energies -533.959566 Eh
Sum of electronic and thermal Enthalpies -533.958621 Eh
Sum of electronic and thermal Free Energies -534.010889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 1.4097 -2.2394 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4438 -69.3351 -65.3290 -3.2469 5.4220 -2.2890

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