GENERAL INFO

Title: 000271093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172313
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: -534.108425093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0035 -0.4832 -1.9381 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4229 -70.6310 -72.2930 -0.8112 -0.4690 -1.5696

JOB |

Energies

Energy Value Units
SCF Done: -534.108406878 Eh
Zero-point correction 0.193242 Eh
Thermal correction to Energy 0.205890 Eh
Thermal correction to Enthalpy 0.206834 Eh
Thermal correction to Gibbs Free Energy 0.154362 Eh
Sum of electronic and zero-point Energies -533.915165 Eh
Sum of electronic and thermal Energies -533.902517 Eh
Sum of electronic and thermal Enthalpies -533.901573 Eh
Sum of electronic and thermal Free Energies -533.954045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 -0.8095 1.8509 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7514 -71.2422 -71.9442 0.8228 -0.2881 1.8407

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