GENERAL INFO

Title: 000238501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145453
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: -534.158339766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -2.6515 -1.4637 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3901 -75.4385 -69.8447 -0.3727 1.1411 -6.5943

JOB |

Energies

Energy Value Units
SCF Done: -534.158339662 Eh
Zero-point correction 0.194554 Eh
Thermal correction to Energy 0.206591 Eh
Thermal correction to Enthalpy 0.207535 Eh
Thermal correction to Gibbs Free Energy 0.154227 Eh
Sum of electronic and zero-point Energies -533.963786 Eh
Sum of electronic and thermal Energies -533.951749 Eh
Sum of electronic and thermal Enthalpies -533.950805 Eh
Sum of electronic and thermal Free Energies -534.004112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 2.1480 2.1364 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2381 -70.7391 -73.9447 1.8217 -0.5585 -6.5936

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