GENERAL INFO

Title: 000270948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169461
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: -534.214055593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1694 4.0142 0.0048 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2135 -65.3359 -76.1709 10.7367 -0.1077 -0.0499

JOB |

Energies

Energy Value Units
SCF Done: -534.214042347 Eh
Zero-point correction 0.196105 Eh
Thermal correction to Energy 0.207734 Eh
Thermal correction to Enthalpy 0.208678 Eh
Thermal correction to Gibbs Free Energy 0.157875 Eh
Sum of electronic and zero-point Energies -534.017937 Eh
Sum of electronic and thermal Energies -534.006309 Eh
Sum of electronic and thermal Enthalpies -534.005365 Eh
Sum of electronic and thermal Free Energies -534.056167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2405 3.9928 0.0027 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0897 -65.7362 -76.1710 10.1198 -0.0036 -0.0012

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