GENERAL INFO

Title: 000268714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164193
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: -534.097761412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3491 -0.8717 1.9241 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4345 -68.7587 -67.4126 3.0146 0.6872 5.3845

JOB |

Energies

Energy Value Units
SCF Done: -534.097762665 Eh
Zero-point correction 0.195731 Eh
Thermal correction to Energy 0.206835 Eh
Thermal correction to Enthalpy 0.207779 Eh
Thermal correction to Gibbs Free Energy 0.157335 Eh
Sum of electronic and zero-point Energies -533.902031 Eh
Sum of electronic and thermal Energies -533.890928 Eh
Sum of electronic and thermal Enthalpies -533.889984 Eh
Sum of electronic and thermal Free Energies -533.940428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5498 -0.8903 1.5114 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6148 -62.4898 -73.7024 2.0732 2.8408 0.1464

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