GENERAL INFO

Title: 000289907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183019
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: -534.094862797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2449 1.2670 0.5199 6.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0058 -66.6954 -71.6629 -3.1384 3.9959 -0.1069

JOB |

Energies

Energy Value Units
SCF Done: -534.094826363 Eh
Zero-point correction 0.198930 Eh
Thermal correction to Energy 0.208390 Eh
Thermal correction to Enthalpy 0.209334 Eh
Thermal correction to Gibbs Free Energy 0.164259 Eh
Sum of electronic and zero-point Energies -533.895896 Eh
Sum of electronic and thermal Energies -533.886436 Eh
Sum of electronic and thermal Enthalpies -533.885492 Eh
Sum of electronic and thermal Free Energies -533.930567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0167 -1.4169 1.6316 6.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1964 -66.9928 -70.4700 -2.6096 -0.2008 1.5394

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