GENERAL INFO

Title: 000250681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.241517265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9788 3.4192 -0.5730 4.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6369 -82.0242 -73.2096 -3.2966 -1.1137 0.7566

JOB |

Energies

Energy Value Units
SCF Done: -572.241500820 Eh
Zero-point correction 0.205238 Eh
Thermal correction to Energy 0.216238 Eh
Thermal correction to Enthalpy 0.217182 Eh
Thermal correction to Gibbs Free Energy 0.167459 Eh
Sum of electronic and zero-point Energies -572.036263 Eh
Sum of electronic and thermal Energies -572.025263 Eh
Sum of electronic and thermal Enthalpies -572.024319 Eh
Sum of electronic and thermal Free Energies -572.074042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0363 -3.2605 1.0220 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3256 -81.7001 -73.6855 2.6958 1.1215 2.1765

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