GENERAL INFO

Title: 000268713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164192
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: -534.106034558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8395 -1.6904 -0.2227 1.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3705 -72.1948 -67.9488 -4.7736 4.7737 2.3082

JOB |

Energies

Energy Value Units
SCF Done: -534.106019485 Eh
Zero-point correction 0.195569 Eh
Thermal correction to Energy 0.206713 Eh
Thermal correction to Enthalpy 0.207657 Eh
Thermal correction to Gibbs Free Energy 0.156953 Eh
Sum of electronic and zero-point Energies -533.910450 Eh
Sum of electronic and thermal Energies -533.899307 Eh
Sum of electronic and thermal Enthalpies -533.898362 Eh
Sum of electronic and thermal Free Energies -533.949067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 1.1313 1.3613 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0567 -67.0752 -73.9502 1.8296 -4.9970 -0.9614

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