GENERAL INFO

Title: 000067068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38905
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: -534.195914897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7723 3.6175 -0.9331 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1543 -69.6690 -74.9059 10.3049 -3.6799 4.4607

JOB |

Energies

Energy Value Units
SCF Done: -534.195922857 Eh
Zero-point correction 0.195761 Eh
Thermal correction to Energy 0.207953 Eh
Thermal correction to Enthalpy 0.208898 Eh
Thermal correction to Gibbs Free Energy 0.157585 Eh
Sum of electronic and zero-point Energies -534.000162 Eh
Sum of electronic and thermal Energies -533.987969 Eh
Sum of electronic and thermal Enthalpies -533.987025 Eh
Sum of electronic and thermal Free Energies -534.038338 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 3.6348 1.0412 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3515 -70.0255 -75.2753 -9.4005 -3.4751 -4.6662

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